tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(methylamino)-2-pyridinyl]methyl]carbamate;methanol

C60H74Cl2N14O5 — CID 157367009

IUPACtert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(methylamino)-2-pyridinyl]methyl]carbamate;methanol
SMILESCC(C)(C)OC(=O)N(Cc1ccc(N)cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.CNc1ccc(CN(C(=O)OC(C)(C)C)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.CO
InChIInChI=1S/C30H36ClN7O2.C29H34ClN7O2.CH4O/c1-30(2,3)40-29(39)38(18-21-13-12-20(32-4)15-33-21)22-9-7-8-19(14-22)36-28-35-17-25(31)27(37-28)24-16-34-26-11-6-5-10-23(24)26;1-29(2,3)39-28(38)37(17-20-12-11-18(31)14-32-20)21-8-6-7-19(13-21)35-27-34-16-24(30)26(36-27)23-15-33-25-10-5-4-9-22(23)25;1-2/h5-6,10-13,15-17,19,22,32,34H,7-9,14,18H2,1-4H3,(H,35,36,37);4-5,9-12,14-16,19,21,33H,6-8,13,17,31H2,1-3H3,(H,34,35,36);2H,1H3/t19-,22+;19-,21+;/m11./s1
InChIKeyBJHPAYLEJKXUEV-VPSVZTBKSA-N
MW1142.25 g/mol
LogP12.90
Rot. Bonds13

About tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(methylamino)-2-pyridinyl]methyl]carbamate;methanol

tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(methylamino)-2-pyridinyl]methyl]carbamate;methanol (PubChem CID 157367009) has the molecular formula C60H74Cl2N14O5 and a molecular weight of 1142.25 g/mol. Its IUPAC name is tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(methylamino)-2-pyridinyl]methyl]carbamate;methanol.

Molecular Properties

Compound Nametert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(methylamino)-2-pyridinyl]methyl]carbamate;methanol
PubChem CID157367009
Molecular FormulaC60H74Cl2N14O5
Molecular Weight1142.25 g/mol
Exact Mass1140.53
IUPAC Nametert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(methylamino)-2-pyridinyl]methyl]carbamate;methanol
SMILESCC(C)(C)OC(=O)N(Cc1ccc(N)cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.CNc1ccc(CN(C(=O)OC(C)(C)C)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.CO
InChIInChI=1S/C30H36ClN7O2.C29H34ClN7O2.CH4O/c1-30(2,3)40-29(39)38(18-21-13-12-20(32-4)15-33-21)22-9-7-8-19(14-22)36-28-35-17-25(31)27(37-28)24-16-34-26-11-6-5-10-23(24)26;1-29(2,3)39-28(38)37(17-20-12-11-18(31)14-32-20)21-8-6-7-19(13-21)35-27-34-16-24(30)26(36-27)23-15-33-25-10-5-4-9-22(23)25;1-2/h5-6,10-13,15-17,19,22,32,34H,7-9,14,18H2,1-4H3,(H,35,36,37);4-5,9-12,14-16,19,21,33H,6-8,13,17,31H2,1-3H3,(H,34,35,36);2H,1H3/t19-,22+;19-,21+;/m11./s1
InChIKeyBJHPAYLEJKXUEV-VPSVZTBKSA-N
XLogP12.90
TPSA250.34 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001142.25
LogP ≤ 512.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(methylamino)-2-pyridinyl]methyl]carbamate;methanol with MolForge

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Related Compounds

(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 134543949
ethyl 4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 11655237
(4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)(4-methylpiperazin-1-yl)methanone
CID 44440227
tert-butyl 4-[4-[3-chloro-6-[[(2R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 90412553
[(1S,2R)-2-[[8-(7-fluoro-1H-indol-2-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]-[[(1S,2R)-2-[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamic acid
CID 118274705
tert-butyl 2-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 129279199
tert-butyl (2S)-2-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 129279200
tert-butyl 2-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 129279201
(E)-N-[6-[(3R)-3-[[5-chloro-4-[7-[(E)-3-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylanilino]-3-oxoprop-1-enyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 134560512
(E)-3-[3-[5-chloro-2-[[(3R)-1-[2-fluoro-4-(prop-2-enoylamino)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-methylphenyl]prop-2-enamide
CID 134560872
tert-butyl (3S)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444031
tert-butyl (3S)-3-[[5-chloro-4-(5,6-difluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444360

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(methylamino)-2-pyridinyl]methyl]carbamate;methanol?
The IUPAC name of tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(methylamino)-2-pyridinyl]methyl]carbamate;methanol (CID 157367009) is tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(methylamino)-2-pyridinyl]methyl]carbamate;methanol.
What is the SMILES notation for tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(methylamino)-2-pyridinyl]methyl]carbamate;methanol?
The canonical SMILES for tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(methylamino)-2-pyridinyl]methyl]carbamate;methanol is CC(C)(C)OC(=O)N(Cc1ccc(N)cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.CNc1ccc(CN(C(=O)OC(C)(C)C)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.CO.
What is the InChIKey of tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(methylamino)-2-pyridinyl]methyl]carbamate;methanol?
The InChIKey is BJHPAYLEJKXUEV-VPSVZTBKSA-N. The full InChI is InChI=1S/C30H36ClN7O2.C29H34ClN7O2.CH4O/c1-30(2,3)40-29(39)38(18-21-13-12-20(32-4)15-33-21)22-9-7-8-19(14-22)36-28-35-17-25(31)27(37-28)24-16-34-26-11-6-5-10-23(24)26;1-29(2,3)39-28(38)37(17-20-12-11-18(31)14-32-20)21-8-6-7-19(13-21)35-27-34-16-24(30)26(36-27)23-15-33-25-10-5-4-9-22(23)25;1-2/h5-6,10-13,15-17,19,22,32,34H,7-9,14,18H2,1-4H3,(H,35,36,37);4-5,9-12,14-16,19,21,33H,6-8,13,17,31H2,1-3H3,(H,34,35,36);2H,1H3/t19-,22+;19-,21+;/m11./s1.
What are the key properties of tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(methylamino)-2-pyridinyl]methyl]carbamate;methanol?
tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(methylamino)-2-pyridinyl]methyl]carbamate;methanol has a molecular weight of 1142.25 g/mol, XLogP of 12.90, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-amino-2-pyridinyl)methyl]-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(methylamino)-2-pyridinyl]methyl]carbamate;methanol is sourced from PubChem (CID 157367009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).