1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one

C22H30N6O — CID 51593589

IUPAC1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H](c2nc(N3CCN(C)CC3)ncc2-c2cccnc2)C1
InChIInChI=1S/C22H30N6O/c1-3-20(29)28-9-5-7-18(16-28)21-19(17-6-4-8-23-14-17)15-24-22(25-21)27-12-10-26(2)11-13-27/h4,6,8,14-15,18H,3,5,7,9-13,16H2,1-2H3/t18-/m0/s1
InChIKeyNQQQPJNSMJSILY-SFHVURJKSA-N
MW394.52 g/mol
LogP2.41
Rot. Bonds4

About 1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one

1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one (PubChem CID 51593589) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one
PubChem CID51593589
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H](c2nc(N3CCN(C)CC3)ncc2-c2cccnc2)C1
InChIInChI=1S/C22H30N6O/c1-3-20(29)28-9-5-7-18(16-28)21-19(17-6-4-8-23-14-17)15-24-22(25-21)27-12-10-26(2)11-13-27/h4,6,8,14-15,18H,3,5,7,9-13,16H2,1-2H3/t18-/m0/s1
InChIKeyNQQQPJNSMJSILY-SFHVURJKSA-N
XLogP2.41
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 51593591
[3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 110219727
2-methoxy-1-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 46960345
3-methyl-1-[3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 110219740
2-ethyl-1-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 110219956
pyridin-4-yl-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46960056
ethyl 2-[(3S)-3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-oxoacetate
CID 95799941
[(3R)-3-(2-piperidin-1-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95808369
(4-methylphenyl)-[(3S)-3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 92556400
furan-2-yl-[3-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
CID 46952714
[(3R)-3-[2-[(3S)-3-methylpiperidin-1-yl]-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 95808388
cyclopropyl-[(3R)-3-(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 51590922

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one (CID 51593589) is 1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@H](c2nc(N3CCN(C)CC3)ncc2-c2cccnc2)C1.
What is the InChIKey of 1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The InChIKey is NQQQPJNSMJSILY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30N6O/c1-3-20(29)28-9-5-7-18(16-28)21-19(17-6-4-8-23-14-17)15-24-22(25-21)27-12-10-26(2)11-13-27/h4,6,8,14-15,18H,3,5,7,9-13,16H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one?
1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one has a molecular weight of 394.52 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 51593589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).