N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide

C24H34N6O2 — CID 95100802

IUPACN-[(1R)-1-(4-methoxyphenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)C2CCN(c3cncnc3N3CCN(C)CC3)CC2)cc1
InChIInChI=1S/C24H34N6O2/c1-18(19-4-6-21(32-3)7-5-19)27-24(31)20-8-10-29(11-9-20)22-16-25-17-26-23(22)30-14-12-28(2)13-15-30/h4-7,16-18,20H,8-15H2,1-3H3,(H,27,31)/t18-/m1/s1
InChIKeyMJYYMTUZQCFMFN-GOSISDBHSA-N
MW438.58 g/mol
LogP2.33
Rot. Bonds6

About N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide

N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide (PubChem CID 95100802) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-methoxyphenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide
PubChem CID95100802
Molecular FormulaC24H34N6O2
Molecular Weight438.58 g/mol
Exact Mass438.27
IUPAC NameN-[(1R)-1-(4-methoxyphenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)C2CCN(c3cncnc3N3CCN(C)CC3)CC2)cc1
InChIInChI=1S/C24H34N6O2/c1-18(19-4-6-21(32-3)7-5-19)27-24(31)20-8-10-29(11-9-20)22-16-25-17-26-23(22)30-14-12-28(2)13-15-30/h4-7,16-18,20H,8-15H2,1-3H3,(H,27,31)/t18-/m1/s1
InChIKeyMJYYMTUZQCFMFN-GOSISDBHSA-N
XLogP2.33
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-methoxyphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide
CID 53165885
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide
CID 95100785
N-butan-2-yl-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide
CID 53165875
N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide
CID 95100787
N-cyclopentyl-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide
CID 53165881
1-(4-morpholin-4-ylpyrimidin-5-yl)-N-[(1R)-1-pyridin-2-ylethyl]piperidine-4-carboxamide
CID 95114164
N-[1-(4-methoxyphenyl)ethyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 50819290
(3S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-methylpiperidine-3-carboxamide
CID 99970387
N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
CID 97105682
1-[1-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 66196818
1-(1,3-benzothiazol-2-yl)-N-[1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 3222659
1-(4-pyrrolidin-1-ylpyrimidin-5-yl)-N-(1-thiophen-2-ylpropyl)piperidine-4-carboxamide
CID 83273239

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide (CID 95100802) is N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide is COc1ccc([C@@H](C)NC(=O)C2CCN(c3cncnc3N3CCN(C)CC3)CC2)cc1.
What is the InChIKey of N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide?
The InChIKey is MJYYMTUZQCFMFN-GOSISDBHSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-18(19-4-6-21(32-3)7-5-19)27-24(31)20-8-10-29(11-9-20)22-16-25-17-26-23(22)30-14-12-28(2)13-15-30/h4-7,16-18,20H,8-15H2,1-3H3,(H,27,31)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide?
N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide has a molecular weight of 438.58 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide is sourced from PubChem (CID 95100802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).