N-[(3S)-3-[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]cyclopentyl]cyclopropanecarboxamide

C52H76N8O4 — CID 174179744

IUPACN-[(3S)-3-[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]cyclopentyl]cyclopropanecarboxamide
SMILESCOc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n([C@H]3CCC(NC(=O)C4CC4)C3)c2n1
InChIInChI=1S/C52H76N8O4/c1-36-25-48(62)60(43-16-15-41(29-43)55-50(63)40-13-14-40)49-44(36)35-54-51(57-49)56-45-18-17-42(30-46(45)64-2)59-23-21-58(22-24-59)20-12-10-8-6-4-3-5-7-9-11-19-53-47(61)34-52-31-37-26-38(32-52)28-39(27-37)33-52/h17-18,25,30,35,37-41,43H,3-16,19-24,26-29,31-34H2,1-2H3,(H,53,61)(H,55,63)(H,54,56,57)/t37?,38?,39?,41?,43-,52?/m0/s1
InChIKeyUCTBDUXLEFKRBR-BVKCIZNASA-N
MW877.23 g/mol
LogP9.22
Rot. Bonds22

About N-[(3S)-3-[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]cyclopentyl]cyclopropanecarboxamide

N-[(3S)-3-[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]cyclopentyl]cyclopropanecarboxamide (PubChem CID 174179744) has the molecular formula C52H76N8O4 and a molecular weight of 877.23 g/mol. Its IUPAC name is N-[(3S)-3-[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]cyclopentyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S)-3-[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]cyclopentyl]cyclopropanecarboxamide
PubChem CID174179744
Molecular FormulaC52H76N8O4
Molecular Weight877.23 g/mol
Exact Mass876.60
IUPAC NameN-[(3S)-3-[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]cyclopentyl]cyclopropanecarboxamide
SMILESCOc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n([C@H]3CCC(NC(=O)C4CC4)C3)c2n1
InChIInChI=1S/C52H76N8O4/c1-36-25-48(62)60(43-16-15-41(29-43)55-50(63)40-13-14-40)49-44(36)35-54-51(57-49)56-45-18-17-42(30-46(45)64-2)59-23-21-58(22-24-59)20-12-10-8-6-4-3-5-7-9-11-19-53-47(61)34-52-31-37-26-38(32-52)28-39(27-37)33-52/h17-18,25,30,35,37-41,43H,3-16,19-24,26-29,31-34H2,1-2H3,(H,53,61)(H,55,63)(H,54,56,57)/t37?,38?,39?,41?,43-,52?/m0/s1
InChIKeyUCTBDUXLEFKRBR-BVKCIZNASA-N
XLogP9.22
TPSA133.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.23
LogP ≤ 59.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(3S)-3-[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]cyclopentyl]cyclopropanecarboxamide with MolForge

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Related Compounds

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
N-[4-[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]cyclohexyl]cyclopropanecarboxamide
CID 174178833
2-(1-adamantyl)-N-[12-[4-[4-[[8-[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]dodecyl]acetamide
CID 171445189
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-[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-[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
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 163387131
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-[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
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-[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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[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]cyclopentyl]cyclopropanecarboxamide?
The IUPAC name of N-[(3S)-3-[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]cyclopentyl]cyclopropanecarboxamide (CID 174179744) is N-[(3S)-3-[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]cyclopentyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3S)-3-[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]cyclopentyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S)-3-[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]cyclopentyl]cyclopropanecarboxamide is COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n([C@H]3CCC(NC(=O)C4CC4)C3)c2n1.
What is the InChIKey of N-[(3S)-3-[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]cyclopentyl]cyclopropanecarboxamide?
The InChIKey is UCTBDUXLEFKRBR-BVKCIZNASA-N. The full InChI is InChI=1S/C52H76N8O4/c1-36-25-48(62)60(43-16-15-41(29-43)55-50(63)40-13-14-40)49-44(36)35-54-51(57-49)56-45-18-17-42(30-46(45)64-2)59-23-21-58(22-24-59)20-12-10-8-6-4-3-5-7-9-11-19-53-47(61)34-52-31-37-26-38(32-52)28-39(27-37)33-52/h17-18,25,30,35,37-41,43H,3-16,19-24,26-29,31-34H2,1-2H3,(H,53,61)(H,55,63)(H,54,56,57)/t37?,38?,39?,41?,43-,52?/m0/s1.
What are the key properties of N-[(3S)-3-[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]cyclopentyl]cyclopropanecarboxamide?
N-[(3S)-3-[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]cyclopentyl]cyclopropanecarboxamide has a molecular weight of 877.23 g/mol, XLogP of 9.22, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[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]cyclopentyl]cyclopropanecarboxamide is sourced from PubChem (CID 174179744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).