1-(4-methoxypyrimidin-2-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidine-4-carboxamide

C24H34N6O2 — CID 87032452

IUPAC1-(4-methoxypyrimidin-2-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidine-4-carboxamide
SMILESCOc1ccnc(N2CCC(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)CC2)n1
InChIInChI=1S/C24H34N6O2/c1-28-15-17-29(18-16-28)12-8-19-3-5-21(6-4-19)26-23(31)20-9-13-30(14-10-20)24-25-11-7-22(27-24)32-2/h3-7,11,20H,8-10,12-18H2,1-2H3,(H,26,31)
InChIKeyGPEMBMRINNFTDQ-UHFFFAOYSA-N
MW438.58 g/mol
LogP2.13
Rot. Bonds7

About 1-(4-methoxypyrimidin-2-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidine-4-carboxamide

1-(4-methoxypyrimidin-2-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidine-4-carboxamide (PubChem CID 87032452) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 1-(4-methoxypyrimidin-2-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methoxypyrimidin-2-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidine-4-carboxamide
PubChem CID87032452
Molecular FormulaC24H34N6O2
Molecular Weight438.58 g/mol
Exact Mass438.27
IUPAC Name1-(4-methoxypyrimidin-2-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidine-4-carboxamide
SMILESCOc1ccnc(N2CCC(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)CC2)n1
InChIInChI=1S/C24H34N6O2/c1-28-15-17-29(18-16-28)12-8-19-3-5-21(6-4-19)26-23(31)20-9-13-30(14-10-20)24-25-11-7-22(27-24)32-2/h3-7,11,20H,8-10,12-18H2,1-2H3,(H,26,31)
InChIKeyGPEMBMRINNFTDQ-UHFFFAOYSA-N
XLogP2.13
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxypyrimidin-2-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-methoxypyrimidin-2-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidine-4-carboxamide (CID 87032452) is 1-(4-methoxypyrimidin-2-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methoxypyrimidin-2-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-methoxypyrimidin-2-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidine-4-carboxamide is COc1ccnc(N2CCC(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)CC2)n1.
What is the InChIKey of 1-(4-methoxypyrimidin-2-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidine-4-carboxamide?
The InChIKey is GPEMBMRINNFTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-28-15-17-29(18-16-28)12-8-19-3-5-21(6-4-19)26-23(31)20-9-13-30(14-10-20)24-25-11-7-22(27-24)32-2/h3-7,11,20H,8-10,12-18H2,1-2H3,(H,26,31).
What are the key properties of 1-(4-methoxypyrimidin-2-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidine-4-carboxamide?
1-(4-methoxypyrimidin-2-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidine-4-carboxamide has a molecular weight of 438.58 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxypyrimidin-2-yl)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 87032452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).