3-methoxy-N-methyl-4-[(5-methyl-6-oxo-9-propan-2-ylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]benzamide

C22H28N6O3 — CID 58153875

IUPAC3-methoxy-N-methyl-4-[(5-methyl-6-oxo-9-propan-2-ylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]benzamide
SMILESCNC(=O)c1ccc(Nc2ncc3c(n2)N(C(C)C)CC2(CC2)C(=O)N3C)c(OC)c1
InChIInChI=1S/C22H28N6O3/c1-13(2)28-12-22(8-9-22)20(30)27(4)16-11-24-21(26-18(16)28)25-15-7-6-14(19(29)23-3)10-17(15)31-5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,23,29)(H,24,25,26)
InChIKeyMKHRZLGEFFLFOM-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.56
Rot. Bonds5

About 3-methoxy-N-methyl-4-[(5-methyl-6-oxo-9-propan-2-ylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]benzamide

3-methoxy-N-methyl-4-[(5-methyl-6-oxo-9-propan-2-ylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]benzamide (PubChem CID 58153875) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 3-methoxy-N-methyl-4-[(5-methyl-6-oxo-9-propan-2-ylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]benzamide.

Molecular Properties

Compound Name3-methoxy-N-methyl-4-[(5-methyl-6-oxo-9-propan-2-ylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]benzamide
PubChem CID58153875
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name3-methoxy-N-methyl-4-[(5-methyl-6-oxo-9-propan-2-ylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]benzamide
SMILESCNC(=O)c1ccc(Nc2ncc3c(n2)N(C(C)C)CC2(CC2)C(=O)N3C)c(OC)c1
InChIInChI=1S/C22H28N6O3/c1-13(2)28-12-22(8-9-22)20(30)27(4)16-11-24-21(26-18(16)28)25-15-7-6-14(19(29)23-3)10-17(15)31-5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,23,29)(H,24,25,26)
InChIKeyMKHRZLGEFFLFOM-UHFFFAOYSA-N
XLogP2.56
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide
CID 58153902
4-[(9-cyclohexyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-methoxybenzamide
CID 68683749
bis(4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide);4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide
CID 159670193
4-[[(3S,7R)-2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl]amino]-3-methoxy-N-methylbenzamide
CID 68992962
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
tert-butyl 4-[[[4-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate
CID 177098330
4-[[(8R)-9-cyclopentyl-5,8-dimethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 89113170
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide
CID 11489338
4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide
CID 25254618
4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methoxybenzamide
CID 67117779
N-(azetidin-3-yl)-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 25254000

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-4-[(5-methyl-6-oxo-9-propan-2-ylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]benzamide?
The IUPAC name of 3-methoxy-N-methyl-4-[(5-methyl-6-oxo-9-propan-2-ylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]benzamide (CID 58153875) is 3-methoxy-N-methyl-4-[(5-methyl-6-oxo-9-propan-2-ylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]benzamide.
What is the SMILES notation for 3-methoxy-N-methyl-4-[(5-methyl-6-oxo-9-propan-2-ylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]benzamide?
The canonical SMILES for 3-methoxy-N-methyl-4-[(5-methyl-6-oxo-9-propan-2-ylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]benzamide is CNC(=O)c1ccc(Nc2ncc3c(n2)N(C(C)C)CC2(CC2)C(=O)N3C)c(OC)c1.
What is the InChIKey of 3-methoxy-N-methyl-4-[(5-methyl-6-oxo-9-propan-2-ylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]benzamide?
The InChIKey is MKHRZLGEFFLFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-13(2)28-12-22(8-9-22)20(30)27(4)16-11-24-21(26-18(16)28)25-15-7-6-14(19(29)23-3)10-17(15)31-5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,23,29)(H,24,25,26).
What are the key properties of 3-methoxy-N-methyl-4-[(5-methyl-6-oxo-9-propan-2-ylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]benzamide?
3-methoxy-N-methyl-4-[(5-methyl-6-oxo-9-propan-2-ylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]benzamide has a molecular weight of 424.51 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-4-[(5-methyl-6-oxo-9-propan-2-ylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]benzamide is sourced from PubChem (CID 58153875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).