4-phenyl-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one

C23H26N6O — CID 95838014

IUPAC4-phenyl-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
SMILESO=C(CCCc1ccccc1)N1CCCC[C@H]1c1ccnc(Nc2cnccn2)n1
InChIInChI=1S/C23H26N6O/c30-22(11-6-9-18-7-2-1-3-8-18)29-16-5-4-10-20(29)19-12-13-26-23(27-19)28-21-17-24-14-15-25-21/h1-3,7-8,12-15,17,20H,4-6,9-11,16H2,(H,25,26,27,28)/t20-/m0/s1
InChIKeyHMDGHJHCYLJAAH-FQEVSTJZSA-N
MW402.50 g/mol
LogP4.09
Rot. Bonds7

About 4-phenyl-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one

4-phenyl-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one (PubChem CID 95838014) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-phenyl-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
PubChem CID95838014
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name4-phenyl-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
SMILESO=C(CCCc1ccccc1)N1CCCC[C@H]1c1ccnc(Nc2cnccn2)n1
InChIInChI=1S/C23H26N6O/c30-22(11-6-9-18-7-2-1-3-8-18)29-16-5-4-10-20(29)19-12-13-26-23(27-19)28-21-17-24-14-15-25-21/h1-3,7-8,12-15,17,20H,4-6,9-11,16H2,(H,25,26,27,28)/t20-/m0/s1
InChIKeyHMDGHJHCYLJAAH-FQEVSTJZSA-N
XLogP4.09
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-phenyl-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

2-phenoxy-1-[(2R)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95837637
2-(4-fluorophenyl)-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95837862
cyclopentyl-[2-[2-(pyridin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110267387
3-(4-methoxyphenyl)-1-[2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 110267356
N-pyrazin-2-yl-4-[(2S)-1-pyrimidin-2-ylpiperidin-2-yl]pyrimidin-2-amine
CID 95837886
2-hydroxy-1-[(2R)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95835385
4-[[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methyl]phenol
CID 95837810
3-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 125015542
3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 95835310
2-(4-fluorophenyl)-1-[(2S)-2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95837864
cyclopentyl-[3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 118740278
3-methoxy-1-[2-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 110270558

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-phenyl-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one (CID 95838014) is 4-phenyl-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-phenyl-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-phenyl-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one is O=C(CCCc1ccccc1)N1CCCC[C@H]1c1ccnc(Nc2cnccn2)n1.
What is the InChIKey of 4-phenyl-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
The InChIKey is HMDGHJHCYLJAAH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N6O/c30-22(11-6-9-18-7-2-1-3-8-18)29-16-5-4-10-20(29)19-12-13-26-23(27-19)28-21-17-24-14-15-25-21/h1-3,7-8,12-15,17,20H,4-6,9-11,16H2,(H,25,26,27,28)/t20-/m0/s1.
What are the key properties of 4-phenyl-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
4-phenyl-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one has a molecular weight of 402.50 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 95838014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).