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

C39H43N7O4 — CID 174180450

IUPACN-[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
SMILESCOc1cc(N2CCN(C(=O)CC34CC5CC(CC3C5)C4)CC2)ccc1Nc1ncc2ccc(=O)n(-c3cccc(NC(=O)C4CC4)c3)c2n1
InChIInChI=1S/C39H43N7O4/c1-50-33-19-30(44-11-13-45(14-12-44)35(48)22-39-20-24-15-25(21-39)17-28(39)16-24)8-9-32(33)42-38-40-23-27-7-10-34(47)46(36(27)43-38)31-4-2-3-29(18-31)41-37(49)26-5-6-26/h2-4,7-10,18-19,23-26,28H,5-6,11-17,20-22H2,1H3,(H,41,49)(H,40,42,43)
InChIKeyUQHHXZOHLMASGL-UHFFFAOYSA-N
MW673.82 g/mol
LogP5.75
Rot. Bonds9

About 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

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 (PubChem CID 174180450) has the molecular formula C39H43N7O4 and a molecular weight of 673.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID174180450
Molecular FormulaC39H43N7O4
Molecular Weight673.82 g/mol
Exact Mass673.34
IUPAC NameN-[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
SMILESCOc1cc(N2CCN(C(=O)CC34CC5CC(CC3C5)C4)CC2)ccc1Nc1ncc2ccc(=O)n(-c3cccc(NC(=O)C4CC4)c3)c2n1
InChIInChI=1S/C39H43N7O4/c1-50-33-19-30(44-11-13-45(14-12-44)35(48)22-39-20-24-15-25(21-39)17-28(39)16-24)8-9-32(33)42-38-40-23-27-7-10-34(47)46(36(27)43-38)31-4-2-3-29(18-31)41-37(49)26-5-6-26/h2-4,7-10,18-19,23-26,28H,5-6,11-17,20-22H2,1H3,(H,41,49)(H,40,42,43)
InChIKeyUQHHXZOHLMASGL-UHFFFAOYSA-N
XLogP5.75
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.82
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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-[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
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-[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-(8-aminooctyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
CID 171445099
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
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
tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane
CID 144692984
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCN(C(=O)CC34CC5CC(CC3C5)C4)CC2)ccc1Nc1ncc2ccc(=O)n(-c3cccc(NC(=O)C4CC4)c3)c2n1.
What is the InChIKey of 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?
The InChIKey is UQHHXZOHLMASGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N7O4/c1-50-33-19-30(44-11-13-45(14-12-44)35(48)22-39-20-24-15-25(21-39)17-28(39)16-24)8-9-32(33)42-38-40-23-27-7-10-34(47)46(36(27)43-38)31-4-2-3-29(18-31)41-37(49)26-5-6-26/h2-4,7-10,18-19,23-26,28H,5-6,11-17,20-22H2,1H3,(H,41,49)(H,40,42,43).
What are the key properties of 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?
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 has a molecular weight of 673.82 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174180450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).