tert-butyl 3-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]azetidine-1-carboxylate

C29H36F3N7O5 — CID 156865836

IUPACtert-butyl 3-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]azetidine-1-carboxylate
SMILESCOc1cc(C(=O)NC2CN(C(=O)OC(C)(C)C)C2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIInChI=1S/C29H36F3N7O5/c1-28(2,3)44-27(42)38-13-16(14-38)34-24(40)18-10-22(43-5)20(11-19(18)30)35-26-33-12-21-23(36-26)39(17-8-6-7-9-17)15-29(31,32)25(41)37(21)4/h10-12,16-17H,6-9,13-15H2,1-5H3,(H,34,40)(H,33,35,36)
InChIKeyFAMYENOASRWTGL-UHFFFAOYSA-N
MW619.65 g/mol
LogP4.08
Rot. Bonds6

About tert-butyl 3-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]azetidine-1-carboxylate (PubChem CID 156865836) has the molecular formula C29H36F3N7O5 and a molecular weight of 619.65 g/mol. Its IUPAC name is tert-butyl 3-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]azetidine-1-carboxylate
PubChem CID156865836
Molecular FormulaC29H36F3N7O5
Molecular Weight619.65 g/mol
Exact Mass619.27
IUPAC Nametert-butyl 3-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]azetidine-1-carboxylate
SMILESCOc1cc(C(=O)NC2CN(C(=O)OC(C)(C)C)C2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIInChI=1S/C29H36F3N7O5/c1-28(2,3)44-27(42)38-13-16(14-38)34-24(40)18-10-22(43-5)20(11-19(18)30)35-26-33-12-21-23(36-26)39(17-8-6-7-9-17)15-29(31,32)25(41)37(21)4/h10-12,16-17H,6-9,13-15H2,1-5H3,(H,34,40)(H,33,35,36)
InChIKeyFAMYENOASRWTGL-UHFFFAOYSA-N
XLogP4.08
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.65
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]azetidine-1-carboxylate
CID 58014986
N-(1-cyanoborinan-4-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;ethane
CID 143783267
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(4-methylpentyl)benzamide
CID 170400898
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]benzamide
CID 170401843
tert-butyl 4-aminopiperidine-1-carboxylate;N-cyclohexyl-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoic acid;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-piperidin-4-ylbenzamide;2-(dimethylamino)acetic acid;methane;hydrochloride
CID 160557211
tert-butyl 3-[[3-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzoyl]amino]azetidine-1-carboxylate
CID 51347235
4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 25253837
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
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[4-[3-(2,6-dioxopiperidin-3-yl)-4-methoxyphenoxy]butanoyl]piperidin-4-yl]-2-fluoro-5-methoxybenzamide
CID 170003963
benzyl N-[[5-[[4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]piperidin-1-yl]methyl]-3-pyridinyl]methyl]carbamate
CID 156865751
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-cyclopropylpiperidin-4-yl)-3-methoxybenzamide
CID 44548616
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[(3S)-1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide
CID 156865837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]azetidine-1-carboxylate (CID 156865836) is tert-butyl 3-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]azetidine-1-carboxylate is COc1cc(C(=O)NC2CN(C(=O)OC(C)(C)C)C2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.
What is the InChIKey of tert-butyl 3-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]azetidine-1-carboxylate?
The InChIKey is FAMYENOASRWTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N7O5/c1-28(2,3)44-27(42)38-13-16(14-38)34-24(40)18-10-22(43-5)20(11-19(18)30)35-26-33-12-21-23(36-26)39(17-8-6-7-9-17)15-29(31,32)25(41)37(21)4/h10-12,16-17H,6-9,13-15H2,1-5H3,(H,34,40)(H,33,35,36).
What are the key properties of tert-butyl 3-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]azetidine-1-carboxylate has a molecular weight of 619.65 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 156865836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).