N-[3-[2-[4-[2-[2-(1-adamantyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide

C42H47N7O4 — CID 171445190

IUPACN-[3-[2-[4-[2-[2-(1-adamantyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
SMILESCOc1cc(N2CC3(CN(C(=O)CC45CC6CC(CC(C6)C4)C5)C3)C2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C4CC4)c3)c2n1
InChIInChI=1S/C42H47N7O4/c1-25-10-36(50)49(32-5-3-4-30(14-32)44-39(52)29-6-7-29)38-33(25)20-43-40(46-38)45-34-9-8-31(15-35(34)53-2)47-21-42(22-47)23-48(24-42)37(51)19-41-16-26-11-27(17-41)13-28(12-26)18-41/h3-5,8-10,14-15,20,26-29H,6-7,11-13,16-19,21-24H2,1-2H3,(H,44,52)(H,43,45,46)
InChIKeyXPRTWVHXGJQKDF-UHFFFAOYSA-N
MW713.88 g/mol
LogP6.44
Rot. Bonds9

About N-[3-[2-[4-[2-[2-(1-adamantyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide

N-[3-[2-[4-[2-[2-(1-adamantyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide (PubChem CID 171445190) has the molecular formula C42H47N7O4 and a molecular weight of 713.88 g/mol. Its IUPAC name is N-[3-[2-[4-[2-[2-(1-adamantyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[2-[4-[2-[2-(1-adamantyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
PubChem CID171445190
Molecular FormulaC42H47N7O4
Molecular Weight713.88 g/mol
Exact Mass713.37
IUPAC NameN-[3-[2-[4-[2-[2-(1-adamantyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
SMILESCOc1cc(N2CC3(CN(C(=O)CC45CC6CC(CC(C6)C4)C5)C3)C2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C4CC4)c3)c2n1
InChIInChI=1S/C42H47N7O4/c1-25-10-36(50)49(32-5-3-4-30(14-32)44-39(52)29-6-7-29)38-33(25)20-43-40(46-38)45-34-9-8-31(15-35(34)53-2)47-21-42(22-47)23-48(24-42)37(51)19-41-16-26-11-27(17-41)13-28(12-26)18-41/h3-5,8-10,14-15,20,26-29H,6-7,11-13,16-19,21-24H2,1-2H3,(H,44,52)(H,43,45,46)
InChIKeyXPRTWVHXGJQKDF-UHFFFAOYSA-N
XLogP6.44
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.88
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[2-[4-[2-[2-(1-adamantyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-adamantyl)-4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxamide
CID 171445135
N-[3-[2-[4-[4-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
CID 174180170
N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]adamantane-1-carboxamide
CID 171445131
N-[8-[4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]octyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide
CID 174178791
N-[3-[2-[4-[4-(8-aminooctyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
CID 171445099
N-[3-[2-[2-methoxy-4-[4-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
CID 174180450
5-[2-[4-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-fluoro-N-(1-methylazetidin-3-yl)benzamide
CID 169275137
N-[3-[2-(2-hydroxy-4-piperazin-1-ylanilino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
CID 174178904
2-(1-adamantyl)-N-[12-[4-[4-[[8-[3-(azetidin-3-ylmethylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]dodecyl]acetamide
CID 169275150
N-[3-[2-[2-methoxy-4-[4-[12-[[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]amino]dodecyl]piperazin-1-yl]anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]-2,2-dimethylpropanamide
CID 174178584
N-[3-[2-[4-[4-[2-[2-[2-[[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 174178413
N-[4-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]cyclopropanecarboxamide
CID 169275148

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[2-[2-(1-adamantyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[2-[4-[2-[2-(1-adamantyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide (CID 171445190) is N-[3-[2-[4-[2-[2-(1-adamantyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[2-[4-[2-[2-(1-adamantyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[2-[4-[2-[2-(1-adamantyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide is COc1cc(N2CC3(CN(C(=O)CC45CC6CC(CC(C6)C4)C5)C3)C2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C4CC4)c3)c2n1.
What is the InChIKey of N-[3-[2-[4-[2-[2-(1-adamantyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide?
The InChIKey is XPRTWVHXGJQKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N7O4/c1-25-10-36(50)49(32-5-3-4-30(14-32)44-39(52)29-6-7-29)38-33(25)20-43-40(46-38)45-34-9-8-31(15-35(34)53-2)47-21-42(22-47)23-48(24-42)37(51)19-41-16-26-11-27(17-41)13-28(12-26)18-41/h3-5,8-10,14-15,20,26-29H,6-7,11-13,16-19,21-24H2,1-2H3,(H,44,52)(H,43,45,46).
What are the key properties of N-[3-[2-[4-[2-[2-(1-adamantyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide?
N-[3-[2-[4-[2-[2-(1-adamantyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide has a molecular weight of 713.88 g/mol, XLogP of 6.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[2-[2-(1-adamantyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 171445190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).