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

C28H37N7O3 — CID 164615294

IUPACN-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]acetamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCC(NC(C)=O)CC3)c2n1
InChIInChI=1S/C28H37N7O3/c1-18-15-26(37)35(21-7-5-20(6-8-21)30-19(2)36)27-23(18)17-29-28(32-27)31-24-10-9-22(16-25(24)38-4)34-13-11-33(3)12-14-34/h9-10,15-17,20-21H,5-8,11-14H2,1-4H3,(H,30,36)(H,29,31,32)
InChIKeyQUZWZIAVIKGASM-UHFFFAOYSA-N
MW519.65 g/mol
LogP3.22
Rot. Bonds6

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

N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]acetamide (PubChem CID 164615294) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 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]acetamide.

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]acetamide
PubChem CID164615294
Molecular FormulaC28H37N7O3
Molecular Weight519.65 g/mol
Exact Mass519.30
IUPAC NameN-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]acetamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCC(NC(C)=O)CC3)c2n1
InChIInChI=1S/C28H37N7O3/c1-18-15-26(37)35(21-7-5-20(6-8-21)30-19(2)36)27-23(18)17-29-28(32-27)31-24-10-9-22(16-25(24)38-4)34-13-11-33(3)12-14-34/h9-10,15-17,20-21H,5-8,11-14H2,1-4H3,(H,30,36)(H,29,31,32)
InChIKeyQUZWZIAVIKGASM-UHFFFAOYSA-N
XLogP3.22
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]acetamide?
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]acetamide (CID 164615294) is N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]acetamide.
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]acetamide?
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]acetamide is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCC(NC(C)=O)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]acetamide?
The InChIKey is QUZWZIAVIKGASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-18-15-26(37)35(21-7-5-20(6-8-21)30-19(2)36)27-23(18)17-29-28(32-27)31-24-10-9-22(16-25(24)38-4)34-13-11-33(3)12-14-34/h9-10,15-17,20-21H,5-8,11-14H2,1-4H3,(H,30,36)(H,29,31,32).
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]acetamide?
N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]acetamide has a molecular weight of 519.65 g/mol, XLogP of 3.22, 6 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]acetamide is sourced from PubChem (CID 164615294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).