[6-[(3R)-3-phenylpiperazin-1-yl]-2-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone

C25H29N7O — CID 95105349

IUPAC[6-[(3R)-3-phenylpiperazin-1-yl]-2-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1cccc(N2CCN[C@H](c3ccccc3)C2)n1)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C25H29N7O/c33-24(30-14-6-15-31(18-17-30)25-27-11-5-12-28-25)21-9-4-10-23(29-21)32-16-13-26-22(19-32)20-7-2-1-3-8-20/h1-5,7-12,22,26H,6,13-19H2/t22-/m0/s1
InChIKeyUGLGDHIACTTZMH-QFIPXVFZSA-N
MW443.56 g/mol
LogP2.38
Rot. Bonds4

About [6-[(3R)-3-phenylpiperazin-1-yl]-2-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone

[6-[(3R)-3-phenylpiperazin-1-yl]-2-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 95105349) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is [6-[(3R)-3-phenylpiperazin-1-yl]-2-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[6-[(3R)-3-phenylpiperazin-1-yl]-2-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID95105349
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name[6-[(3R)-3-phenylpiperazin-1-yl]-2-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1cccc(N2CCN[C@H](c3ccccc3)C2)n1)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C25H29N7O/c33-24(30-14-6-15-31(18-17-30)25-27-11-5-12-28-25)21-9-4-10-23(29-21)32-16-13-26-22(19-32)20-7-2-1-3-8-20/h1-5,7-12,22,26H,6,13-19H2/t22-/m0/s1
InChIKeyUGLGDHIACTTZMH-QFIPXVFZSA-N
XLogP2.38
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[6-[(3S)-3-phenylpiperazin-1-yl]pyridine-2-carbonyl]piperazine-1-carboxylate
CID 95105244
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
(4-phenylpiperazin-1-yl)-[6-[(3R)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone
CID 95105158
[2-[(3S)-3-phenylpiperazin-1-yl]-4-pyridinyl]-thiomorpholin-4-ylmethanone
CID 95104986
1-[4-[6-[(3R)-3-phenylpiperazin-1-yl]pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 95105166
(4-phenylpiperazin-1-yl)-(6-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 84573598
[4-(4-fluorophenyl)piperazin-1-yl]-[6-[(3R)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone
CID 95105164
N-(4-ethoxyphenyl)-6-[(3R)-3-phenylpiperazin-1-yl]pyridine-2-carboxamide
CID 95105307
[4-(3-methylphenyl)piperazin-1-yl]-[6-(3-phenylpiperazin-1-yl)-3-pyridinyl]methanone
CID 53180808
azepan-1-yl-[6-(azepan-1-yl)-2-pyridinyl]methanone
CID 84573821
[2-methyl-5-(2-phenylethyl)-3-pyridinyl]-[6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone
CID 58207469
(2-amino-3-pyridinyl)-[6-(3-pyridin-3-ylpiperazin-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 160845215

Frequently Asked Questions

What is the IUPAC name of [6-[(3R)-3-phenylpiperazin-1-yl]-2-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [6-[(3R)-3-phenylpiperazin-1-yl]-2-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone (CID 95105349) is [6-[(3R)-3-phenylpiperazin-1-yl]-2-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [6-[(3R)-3-phenylpiperazin-1-yl]-2-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [6-[(3R)-3-phenylpiperazin-1-yl]-2-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone is O=C(c1cccc(N2CCN[C@H](c3ccccc3)C2)n1)N1CCCN(c2ncccn2)CC1.
What is the InChIKey of [6-[(3R)-3-phenylpiperazin-1-yl]-2-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is UGLGDHIACTTZMH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N7O/c33-24(30-14-6-15-31(18-17-30)25-27-11-5-12-28-25)21-9-4-10-23(29-21)32-16-13-26-22(19-32)20-7-2-1-3-8-20/h1-5,7-12,22,26H,6,13-19H2/t22-/m0/s1.
What are the key properties of [6-[(3R)-3-phenylpiperazin-1-yl]-2-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
[6-[(3R)-3-phenylpiperazin-1-yl]-2-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 443.56 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3R)-3-phenylpiperazin-1-yl]-2-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 95105349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).