[(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone

C26H27N7O2 — CID 124990819

IUPAC[(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone
SMILESO=C(c1ccc(-c2cncnc2)nc1)N1CCN(Cc2ccccc2)C[C@@](O)(Cn2cccn2)C1
InChIInChI=1S/C26H27N7O2/c34-25(22-7-8-24(29-15-22)23-13-27-20-28-14-23)32-12-11-31(16-21-5-2-1-3-6-21)17-26(35,18-32)19-33-10-4-9-30-33/h1-10,13-15,20,35H,11-12,16-19H2/t26-/m0/s1
InChIKeyPENLSKUHRHOVAG-SANMLTNESA-N
MW469.55 g/mol
LogP2.12
Rot. Bonds6

About [(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone

[(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone (PubChem CID 124990819) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is [(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone
PubChem CID124990819
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name[(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone
SMILESO=C(c1ccc(-c2cncnc2)nc1)N1CCN(Cc2ccccc2)C[C@@](O)(Cn2cccn2)C1
InChIInChI=1S/C26H27N7O2/c34-25(22-7-8-24(29-15-22)23-13-27-20-28-14-23)32-12-11-31(16-21-5-2-1-3-6-21)17-26(35,18-32)19-33-10-4-9-30-33/h1-10,13-15,20,35H,11-12,16-19H2/t26-/m0/s1
InChIKeyPENLSKUHRHOVAG-SANMLTNESA-N
XLogP2.12
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone with MolForge

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Related Compounds

[(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 95814738
(4-chlorophenyl)-[(6R)-6-hydroxy-4-methyl-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 95814707
(4-benzylpiperazin-1-yl)-pyrimidin-5-ylmethanone
CID 110853065
[4-(2-phenylethyl)piperidin-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone
CID 56917083
(4-benzylpiperazin-1-yl)-[6-(pentylamino)-3-pyridinyl]methanone
CID 109159554
(4-benzylpiperazin-1-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone
CID 109159553
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
(4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 30773012
[6-(1-benzylpyrazol-4-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 4161295
[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 95147815
(4-propylpiperazin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone
CID 39855099
[4-(2-hydroxypropyl)piperazin-1-yl]-[4-(pyrazol-1-ylmethyl)phenyl]methanone
CID 56802463

Frequently Asked Questions

What is the IUPAC name of [(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone?
The IUPAC name of [(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone (CID 124990819) is [(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone.
What is the SMILES notation for [(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone?
The canonical SMILES for [(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone is O=C(c1ccc(-c2cncnc2)nc1)N1CCN(Cc2ccccc2)C[C@@](O)(Cn2cccn2)C1.
What is the InChIKey of [(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone?
The InChIKey is PENLSKUHRHOVAG-SANMLTNESA-N. The full InChI is InChI=1S/C26H27N7O2/c34-25(22-7-8-24(29-15-22)23-13-27-20-28-14-23)32-12-11-31(16-21-5-2-1-3-6-21)17-26(35,18-32)19-33-10-4-9-30-33/h1-10,13-15,20,35H,11-12,16-19H2/t26-/m0/s1.
What are the key properties of [(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone?
[(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone has a molecular weight of 469.55 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone is sourced from PubChem (CID 124990819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).