tert-butyl 2-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate

C32H43F2N7O4 — CID 167463206

IUPACtert-butyl 2-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCc1cc(C(=O)NC2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C
InChIInChI=1S/C32H43F2N7O4/c1-19(2)41-18-32(33,34)27(43)39(7)24-17-35-28(38-25(24)41)37-23-9-8-21(14-20(23)3)26(42)36-22-15-31(16-22)10-12-40(13-11-31)29(44)45-30(4,5)6/h8-9,14,17,19,22H,10-13,15-16,18H2,1-7H3,(H,36,42)(H,35,37,38)
InChIKeyCNYZMJGIYDCTBZ-UHFFFAOYSA-N
MW627.74 g/mol
LogP5.26
Rot. Bonds5

About tert-butyl 2-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 167463206) has the molecular formula C32H43F2N7O4 and a molecular weight of 627.74 g/mol. Its IUPAC name is tert-butyl 2-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID167463206
Molecular FormulaC32H43F2N7O4
Molecular Weight627.74 g/mol
Exact Mass627.33
IUPAC Nametert-butyl 2-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCc1cc(C(=O)NC2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C
InChIInChI=1S/C32H43F2N7O4/c1-19(2)41-18-32(33,34)27(43)39(7)24-17-35-28(38-25(24)41)37-23-9-8-21(14-20(23)3)26(42)36-22-15-31(16-22)10-12-40(13-11-31)29(44)45-30(4,5)6/h8-9,14,17,19,22H,10-13,15-16,18H2,1-7H3,(H,36,42)(H,35,37,38)
InChIKeyCNYZMJGIYDCTBZ-UHFFFAOYSA-N
XLogP5.26
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.74
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
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
4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(6-hydroxy-2-oxopiperidin-3-yl)-2-methoxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide
CID 170072011
N-cyclohexyl-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide
CID 143783250
butyl 2-[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]oxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 175834200
4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide
CID 167463476
4-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid
CID 67354764
4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide
CID 167463635
4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide
CID 167463238
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[7-(piperidin-4-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide
CID 167462932
4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,6-difluorophenyl]piperazin-1-yl]ethyl-methylamino]cyclohexyl]-3-methoxybenzamide
CID 169011682
tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate
CID 68970010

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate (CID 167463206) is tert-butyl 2-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate is Cc1cc(C(=O)NC2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C.
What is the InChIKey of tert-butyl 2-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is CNYZMJGIYDCTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F2N7O4/c1-19(2)41-18-32(33,34)27(43)39(7)24-17-35-28(38-25(24)41)37-23-9-8-21(14-20(23)3)26(42)36-22-15-31(16-22)10-12-40(13-11-31)29(44)45-30(4,5)6/h8-9,14,17,19,22H,10-13,15-16,18H2,1-7H3,(H,36,42)(H,35,37,38).
What are the key properties of tert-butyl 2-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 627.74 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 167463206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).