N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]adamantane-1-carboxamide

C37H49N7O3 — CID 164620416

IUPACN-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]adamantane-1-carboxamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCC(NC(=O)C45CC6CC(CC(C6)C4)C5)CC3)c2n1
InChIInChI=1S/C37H49N7O3/c1-23-14-33(45)44(28-6-4-27(5-7-28)39-35(46)37-19-24-15-25(20-37)17-26(16-24)21-37)34-30(23)22-38-36(41-34)40-31-9-8-29(18-32(31)47-3)43-12-10-42(2)11-13-43/h8-9,14,18,22,24-28H,4-7,10-13,15-17,19-21H2,1-3H3,(H,39,46)(H,38,40,41)
InChIKeyUJKWXLQWGNFZFP-UHFFFAOYSA-N
MW639.85 g/mol
LogP5.42
Rot. Bonds7

About N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]adamantane-1-carboxamide

N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]adamantane-1-carboxamide (PubChem CID 164620416) has the molecular formula C37H49N7O3 and a molecular weight of 639.85 g/mol. Its IUPAC name is N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]adamantane-1-carboxamide
PubChem CID164620416
Molecular FormulaC37H49N7O3
Molecular Weight639.85 g/mol
Exact Mass639.39
IUPAC NameN-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]adamantane-1-carboxamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCC(NC(=O)C45CC6CC(CC(C6)C4)C5)CC3)c2n1
InChIInChI=1S/C37H49N7O3/c1-23-14-33(45)44(28-6-4-27(5-7-28)39-35(46)37-19-24-15-25(20-37)17-26(16-24)21-37)34-30(23)22-38-36(41-34)40-31-9-8-29(18-32(31)47-3)43-12-10-42(2)11-13-43/h8-9,14,18,22,24-28H,4-7,10-13,15-17,19-21H2,1-3H3,(H,39,46)(H,38,40,41)
InChIKeyUJKWXLQWGNFZFP-UHFFFAOYSA-N
XLogP5.42
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.85
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]adamantane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]adamantane-1-carboxamide (CID 164620416) is N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]adamantane-1-carboxamide is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCC(NC(=O)C45CC6CC(CC(C6)C4)C5)CC3)c2n1.
What is the InChIKey of N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]adamantane-1-carboxamide?
The InChIKey is UJKWXLQWGNFZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N7O3/c1-23-14-33(45)44(28-6-4-27(5-7-28)39-35(46)37-19-24-15-25(20-37)17-26(16-24)21-37)34-30(23)22-38-36(41-34)40-31-9-8-29(18-32(31)47-3)43-12-10-42(2)11-13-43/h8-9,14,18,22,24-28H,4-7,10-13,15-17,19-21H2,1-3H3,(H,39,46)(H,38,40,41).
What are the key properties of N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]adamantane-1-carboxamide?
N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]adamantane-1-carboxamide has a molecular weight of 639.85 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]adamantane-1-carboxamide is sourced from PubChem (CID 164620416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).