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

C40H46N8O4 — CID 171445135

IUPACN-(1-adamantyl)-4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxamide
SMILESCOc1cc(N2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C4CC4)c3)c2n1
InChIInChI=1S/C40H46N8O4/c1-24-14-35(49)48(31-5-3-4-29(18-31)42-37(50)28-6-7-28)36-32(24)23-41-38(44-36)43-33-9-8-30(19-34(33)52-2)46-10-12-47(13-11-46)39(51)45-40-20-25-15-26(21-40)17-27(16-25)22-40/h3-5,8-9,14,18-19,23,25-28H,6-7,10-13,15-17,20-22H2,1-2H3,(H,42,50)(H,45,51)(H,41,43,44)
InChIKeyNHYDJTMDEILTHD-UHFFFAOYSA-N
MW702.86 g/mol
LogP5.99
Rot. Bonds8

About 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

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 (PubChem CID 171445135) has the molecular formula C40H46N8O4 and a molecular weight of 702.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(1-adamantyl)-4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxamide
PubChem CID171445135
Molecular FormulaC40H46N8O4
Molecular Weight702.86 g/mol
Exact Mass702.36
IUPAC NameN-(1-adamantyl)-4-[4-[[8-[3-(cyclopropanecarbonylamino)phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxamide
SMILESCOc1cc(N2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C4CC4)c3)c2n1
InChIInChI=1S/C40H46N8O4/c1-24-14-35(49)48(31-5-3-4-29(18-31)42-37(50)28-6-7-28)36-32(24)23-41-38(44-36)43-33-9-8-30(19-34(33)52-2)46-10-12-47(13-11-46)39(51)45-40-20-25-15-26(21-40)17-27(16-25)22-40/h3-5,8-9,14,18-19,23,25-28H,6-7,10-13,15-17,20-22H2,1-2H3,(H,42,50)(H,45,51)(H,41,43,44)
InChIKeyNHYDJTMDEILTHD-UHFFFAOYSA-N
XLogP5.99
TPSA133.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[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-[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
N-[3-[2-(2-hydroxy-4-piperazin-1-ylanilino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
CID 174178904
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
4-[5-[[8-[3-[2-(dimethylamino)ethylamino]phenyl]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-2-pyridinyl]-N-(3-tricyclo[3.3.1.03,7]nonanyl)piperazine-1-carboxamide
CID 174180379
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
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-[5-methyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 90185982

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C4CC4)c3)c2n1.
What is the InChIKey of 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?
The InChIKey is NHYDJTMDEILTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N8O4/c1-24-14-35(49)48(31-5-3-4-29(18-31)42-37(50)28-6-7-28)36-32(24)23-41-38(44-36)43-33-9-8-30(19-34(33)52-2)46-10-12-47(13-11-46)39(51)45-40-20-25-15-26(21-40)17-27(16-25)22-40/h3-5,8-9,14,18-19,23,25-28H,6-7,10-13,15-17,20-22H2,1-2H3,(H,42,50)(H,45,51)(H,41,43,44).
What are the key properties of 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?
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 has a molecular weight of 702.86 g/mol, XLogP of 5.99, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171445135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).