2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide;4-[(9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide

C91H112N26O6S — CID 160537467

IUPAC2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide;4-[(9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide
SMILESC=C1CCN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC)cc3OC)ncc2N1CC.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc4nc[nH]c4c3)ncc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc4ncsc4c3)ncc21.CNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)CCc2cncn2-3)c(OC)c1
InChIInChI=1S/C24H32N6O2.C23H27N7O2.C22H27N7O.C22H26N6OS/c1-5-29-16(2)12-13-30(18-8-6-7-9-18)22-20(29)15-26-24(28-22)27-19-11-10-17(23(31)25-3)14-21(19)32-4;1-24-22(31)15-7-8-18(20(11-15)32-2)27-23-26-13-19-21(28-23)29(16-5-3-4-6-16)10-9-17-12-25-14-30(17)19;1-22(2)12-29(15-6-4-5-7-15)19-18(28(3)20(22)30)11-23-21(27-19)26-14-8-9-16-17(10-14)25-13-24-16;1-22(2)12-28(15-6-4-5-7-15)19-17(27(3)20(22)29)11-23-21(26-19)25-14-8-9-16-18(10-14)30-13-24-16/h10-11,14-15,18H,2,5-9,12-13H2,1,3-4H3,(H,25,31)(H,26,27,28);7-8,11-14,16H,3-6,9-10H2,1-2H3,(H,24,31)(H,26,27,28);8-11,13,15H,4-7,12H2,1-3H3,(H,24,25)(H,23,26,27);8-11,13,15H,4-7,12H2,1-3H3,(H,23,25,26)
InChIKeyQWIOHBUXEVDQFD-UHFFFAOYSA-N
MW1698.14 g/mol
LogP15.59
Rot. Bonds17

About 2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide;4-[(9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide

2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide;4-[(9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide (PubChem CID 160537467) has the molecular formula C91H112N26O6S and a molecular weight of 1698.14 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide;4-[(9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide;4-[(9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide
PubChem CID160537467
Molecular FormulaC91H112N26O6S
Molecular Weight1698.14 g/mol
Exact Mass1696.90
IUPAC Name2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide;4-[(9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide
SMILESC=C1CCN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC)cc3OC)ncc2N1CC.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc4nc[nH]c4c3)ncc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc4ncsc4c3)ncc21.CNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)CCc2cncn2-3)c(OC)c1
InChIInChI=1S/C24H32N6O2.C23H27N7O2.C22H27N7O.C22H26N6OS/c1-5-29-16(2)12-13-30(18-8-6-7-9-18)22-20(29)15-26-24(28-22)27-19-11-10-17(23(31)25-3)14-21(19)32-4;1-24-22(31)15-7-8-18(20(11-15)32-2)27-23-26-13-19-21(28-23)29(16-5-3-4-6-16)10-9-17-12-25-14-30(17)19;1-22(2)12-29(15-6-4-5-7-15)19-18(28(3)20(22)30)11-23-21(27-19)26-14-8-9-16-17(10-14)25-13-24-16;1-22(2)12-28(15-6-4-5-7-15)19-17(27(3)20(22)29)11-23-21(26-19)25-14-8-9-16-18(10-14)30-13-24-16/h10-11,14-15,18H,2,5-9,12-13H2,1,3-4H3,(H,25,31)(H,26,27,28);7-8,11-14,16H,3-6,9-10H2,1-2H3,(H,24,31)(H,26,27,28);8-11,13,15H,4-7,12H2,1-3H3,(H,24,25)(H,23,26,27);8-11,13,15H,4-7,12H2,1-3H3,(H,23,25,26)
InChIKeyQWIOHBUXEVDQFD-UHFFFAOYSA-N
XLogP15.59
TPSA344.11 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds17
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001698.14
LogP ≤ 515.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Analyze 2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide;4-[(9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide with MolForge

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Related Compounds

4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide
CID 89113168
3-methoxy-N-methyl-4-[[5,7,7-trimethyl-9-(oxan-4-yl)-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]benzamide
CID 25126350
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide
CID 25127651
3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-methylbenzamide
CID 66940991
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxypropyl)-3-methoxybenzamide
CID 67392142
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide
CID 118873107
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-methoxy-2-methylpropyl)benzamide
CID 118873106
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzohydrazide
CID 163410586
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide
CID 42610856
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methyl-4H-pyridin-4-yl)benzamide
CID 25124328
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxy-2-nitrosopropyl)-3-methoxybenzamide
CID 163604096
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-propylbenzamide
CID 25004954

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide;4-[(9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide;4-[(9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide (CID 160537467) is 2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide;4-[(9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide;4-[(9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide;4-[(9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide is C=C1CCN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC)cc3OC)ncc2N1CC.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc4nc[nH]c4c3)ncc21.CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3ccc4ncsc4c3)ncc21.CNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)CCc2cncn2-3)c(OC)c1.
What is the InChIKey of 2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide;4-[(9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide?
The InChIKey is QWIOHBUXEVDQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2.C23H27N7O2.C22H27N7O.C22H26N6OS/c1-5-29-16(2)12-13-30(18-8-6-7-9-18)22-20(29)15-26-24(28-22)27-19-11-10-17(23(31)25-3)14-21(19)32-4;1-24-22(31)15-7-8-18(20(11-15)32-2)27-23-26-13-19-21(28-23)29(16-5-3-4-6-16)10-9-17-12-25-14-30(17)19;1-22(2)12-29(15-6-4-5-7-15)19-18(28(3)20(22)30)11-23-21(27-19)26-14-8-9-16-17(10-14)25-13-24-16;1-22(2)12-28(15-6-4-5-7-15)19-17(27(3)20(22)29)11-23-21(26-19)25-14-8-9-16-18(10-14)30-13-24-16/h10-11,14-15,18H,2,5-9,12-13H2,1,3-4H3,(H,25,31)(H,26,27,28);7-8,11-14,16H,3-6,9-10H2,1-2H3,(H,24,31)(H,26,27,28);8-11,13,15H,4-7,12H2,1-3H3,(H,24,25)(H,23,26,27);8-11,13,15H,4-7,12H2,1-3H3,(H,23,25,26).
What are the key properties of 2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide;4-[(9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide?
2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide;4-[(9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide has a molecular weight of 1698.14 g/mol, XLogP of 15.59, 17 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;2-(1,3-benzothiazol-6-ylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;4-[(9-cyclopentyl-5-ethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-methylbenzamide;4-[(9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 160537467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).