1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide

C28H39ClN6O2 — CID 70687514

IUPAC1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(CNc3ncccn3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C28H39ClN6O2/c1-21-5-6-25(19-26(21)29)35(27(37)24-9-17-34(18-10-24)22(2)36)14-4-13-33-15-7-23(8-16-33)20-32-28-30-11-3-12-31-28/h3,5-6,11-12,19,23-24H,4,7-10,13-18,20H2,1-2H3,(H,30,31,32)
InChIKeyUDEJLQNCPTXIRE-UHFFFAOYSA-N
MW527.11 g/mol
LogP4.24
Rot. Bonds9

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 70687514) has the molecular formula C28H39ClN6O2 and a molecular weight of 527.11 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID70687514
Molecular FormulaC28H39ClN6O2
Molecular Weight527.11 g/mol
Exact Mass526.28
IUPAC Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(CNc3ncccn3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C28H39ClN6O2/c1-21-5-6-25(19-26(21)29)35(27(37)24-9-17-34(18-10-24)22(2)36)14-4-13-33-15-7-23(8-16-33)20-32-28-30-11-3-12-31-28/h3,5-6,11-12,19,23-24H,4,7-10,13-18,20H2,1-2H3,(H,30,31,32)
InChIKeyUDEJLQNCPTXIRE-UHFFFAOYSA-N
XLogP4.24
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.11
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (CID 70687514) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CCC(CNc3ncccn3)CC2)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is UDEJLQNCPTXIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN6O2/c1-21-5-6-25(19-26(21)29)35(27(37)24-9-17-34(18-10-24)22(2)36)14-4-13-33-15-7-23(8-16-33)20-32-28-30-11-3-12-31-28/h3,5-6,11-12,19,23-24H,4,7-10,13-18,20H2,1-2H3,(H,30,31,32).
What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 527.11 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 70687514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).