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

C29H39N7O2 — CID 164624899

IUPACN-[4-[5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1
InChIInChI=1S/C29H39N7O2/c1-5-26(37)31-21-6-9-23(10-7-21)36-27(38)17-19(2)24-18-30-29(33-28(24)36)32-22-8-11-25(20(3)16-22)35-14-12-34(4)13-15-35/h8,11,16-18,21,23H,5-7,9-10,12-15H2,1-4H3,(H,31,37)(H,30,32,33)
InChIKeyPSTOSUNGTQJNJH-UHFFFAOYSA-N
MW517.68 g/mol
LogP3.91
Rot. Bonds6

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

N-[4-[5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide (PubChem CID 164624899) has the molecular formula C29H39N7O2 and a molecular weight of 517.68 g/mol. Its IUPAC name is N-[4-[5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide.

Molecular Properties

Compound NameN-[4-[5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide
PubChem CID164624899
Molecular FormulaC29H39N7O2
Molecular Weight517.68 g/mol
Exact Mass517.32
IUPAC NameN-[4-[5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1
InChIInChI=1S/C29H39N7O2/c1-5-26(37)31-21-6-9-23(10-7-21)36-27(38)17-19(2)24-18-30-29(33-28(24)36)32-22-8-11-25(20(3)16-22)35-14-12-34(4)13-15-35/h8,11,16-18,21,23H,5-7,9-10,12-15H2,1-4H3,(H,31,37)(H,30,32,33)
InChIKeyPSTOSUNGTQJNJH-UHFFFAOYSA-N
XLogP3.91
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.68
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide?
The IUPAC name of N-[4-[5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide (CID 164624899) is N-[4-[5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide.
What is the SMILES notation for N-[4-[5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide?
The canonical SMILES for N-[4-[5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide is CCC(=O)NC1CCC(n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1.
What is the InChIKey of N-[4-[5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide?
The InChIKey is PSTOSUNGTQJNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O2/c1-5-26(37)31-21-6-9-23(10-7-21)36-27(38)17-19(2)24-18-30-29(33-28(24)36)32-22-8-11-25(20(3)16-22)35-14-12-34(4)13-15-35/h8,11,16-18,21,23H,5-7,9-10,12-15H2,1-4H3,(H,31,37)(H,30,32,33).
What are the key properties of N-[4-[5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide?
N-[4-[5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide has a molecular weight of 517.68 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide is sourced from PubChem (CID 164624899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).