[(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone

C25H29N5O2 — CID 124981776

IUPAC[(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
SMILESCC(C)Oc1ccc([C@H]2CN(C(=O)c3cccc(Nc4ncccn4)c3)CCN2C)cc1
InChIInChI=1S/C25H29N5O2/c1-18(2)32-22-10-8-19(9-11-22)23-17-30(15-14-29(23)3)24(31)20-6-4-7-21(16-20)28-25-26-12-5-13-27-25/h4-13,16,18,23H,14-15,17H2,1-3H3,(H,26,27,28)/t23-/m1/s1
InChIKeyMSQKRFMQTLXAQS-HSZRJFAPSA-N
MW431.54 g/mol
LogP4.14
Rot. Bonds6

About [(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone

[(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone (PubChem CID 124981776) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is [(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
PubChem CID124981776
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name[(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
SMILESCC(C)Oc1ccc([C@H]2CN(C(=O)c3cccc(Nc4ncccn4)c3)CCN2C)cc1
InChIInChI=1S/C25H29N5O2/c1-18(2)32-22-10-8-19(9-11-22)23-17-30(15-14-29(23)3)24(31)20-6-4-7-21(16-20)28-25-26-12-5-13-27-25/h4-13,16,18,23H,14-15,17H2,1-3H3,(H,26,27,28)/t23-/m1/s1
InChIKeyMSQKRFMQTLXAQS-HSZRJFAPSA-N
XLogP4.14
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone with MolForge

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Related Compounds

[4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 110149404
[(3R)-4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-pyrazin-2-ylmethanone
CID 124988037
3-[4-[2-(3-methoxyanilino)pyridine-3-carbonyl]-1-methylpiperazin-2-yl]-N-methylbenzamide
CID 110150714
[(3R)-3-(4-methoxyphenyl)-4-methylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 124953934
[4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-(6-pyrimidin-5-yl-2-pyridinyl)methanone
CID 110148966
3-methoxy-1-[4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one
CID 110109749
N-methyl-3-[(2R)-1-methyl-4-(pyridine-2-carbonyl)piperazin-2-yl]benzamide
CID 124942684
[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 33155139
[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 129341861
1-[(3S)-3-(4-propan-2-yloxyphenyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl]ethanone
CID 124987398
(3-methylpiperidin-1-yl)-[2-(4-propan-2-yloxyanilino)-4-pyridinyl]methanone
CID 109175729
(4-hydroxy-4-methylpiperidin-1-yl)-(3-propan-2-yloxyphenyl)methanone
CID 81103143

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The IUPAC name of [(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone (CID 124981776) is [(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone.
What is the SMILES notation for [(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The canonical SMILES for [(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone is CC(C)Oc1ccc([C@H]2CN(C(=O)c3cccc(Nc4ncccn4)c3)CCN2C)cc1.
What is the InChIKey of [(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The InChIKey is MSQKRFMQTLXAQS-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-18(2)32-22-10-8-19(9-11-22)23-17-30(15-14-29(23)3)24(31)20-6-4-7-21(16-20)28-25-26-12-5-13-27-25/h4-13,16,18,23H,14-15,17H2,1-3H3,(H,26,27,28)/t23-/m1/s1.
What are the key properties of [(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone?
[(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone has a molecular weight of 431.54 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone is sourced from PubChem (CID 124981776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).