(5S)-5-[3-(hydroxymethyl)phenyl]-1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]hexan-1-one

C27H30N6O2 — CID 167192892

IUPAC(5S)-5-[3-(hydroxymethyl)phenyl]-1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]hexan-1-one
SMILESC[C@@H](CCCC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1cccc(CO)c1
InChIInChI=1S/C27H30N6O2/c1-19(21-8-4-7-20(14-21)17-34)6-3-11-25(35)22-9-5-10-23(15-22)29-16-26-31-32-27(33(26)2)24-12-13-28-18-30-24/h4-5,7-10,12-15,18-19,29,34H,3,6,11,16-17H2,1-2H3/t19-/m0/s1
InChIKeyHGCCYKJQQARATD-IBGZPJMESA-N
MW470.58 g/mol
LogP4.53
Rot. Bonds11

About (5S)-5-[3-(hydroxymethyl)phenyl]-1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]hexan-1-one

(5S)-5-[3-(hydroxymethyl)phenyl]-1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]hexan-1-one (PubChem CID 167192892) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is (5S)-5-[3-(hydroxymethyl)phenyl]-1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]hexan-1-one.

Molecular Properties

Compound Name(5S)-5-[3-(hydroxymethyl)phenyl]-1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]hexan-1-one
PubChem CID167192892
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name(5S)-5-[3-(hydroxymethyl)phenyl]-1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]hexan-1-one
SMILESC[C@@H](CCCC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1cccc(CO)c1
InChIInChI=1S/C27H30N6O2/c1-19(21-8-4-7-20(14-21)17-34)6-3-11-25(35)22-9-5-10-23(15-22)29-16-26-31-32-27(33(26)2)24-12-13-28-18-30-24/h4-5,7-10,12-15,18-19,29,34H,3,6,11,16-17H2,1-2H3/t19-/m0/s1
InChIKeyHGCCYKJQQARATD-IBGZPJMESA-N
XLogP4.53
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]ethanone;3-propan-2-ylbenzoic acid
CID 164592623
3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]benzoic acid
CID 164592503
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(1S)-1-pyrazin-2-ylethyl]benzamide
CID 166579002
N-[(2-methylpyrazol-3-yl)-phenylmethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579252
N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366067
N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579347
N-[[2-(2-methylpropyl)pyrazol-3-yl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579401
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-phenylcyclopropyl)benzamide
CID 166579415
N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366260
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 166579215
N-[(2-methoxy-3-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579062
N-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579361

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-(hydroxymethyl)phenyl]-1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]hexan-1-one?
The IUPAC name of (5S)-5-[3-(hydroxymethyl)phenyl]-1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]hexan-1-one (CID 167192892) is (5S)-5-[3-(hydroxymethyl)phenyl]-1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]hexan-1-one.
What is the SMILES notation for (5S)-5-[3-(hydroxymethyl)phenyl]-1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]hexan-1-one?
The canonical SMILES for (5S)-5-[3-(hydroxymethyl)phenyl]-1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]hexan-1-one is C[C@@H](CCCC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1cccc(CO)c1.
What is the InChIKey of (5S)-5-[3-(hydroxymethyl)phenyl]-1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]hexan-1-one?
The InChIKey is HGCCYKJQQARATD-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30N6O2/c1-19(21-8-4-7-20(14-21)17-34)6-3-11-25(35)22-9-5-10-23(15-22)29-16-26-31-32-27(33(26)2)24-12-13-28-18-30-24/h4-5,7-10,12-15,18-19,29,34H,3,6,11,16-17H2,1-2H3/t19-/m0/s1.
What are the key properties of (5S)-5-[3-(hydroxymethyl)phenyl]-1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]hexan-1-one?
(5S)-5-[3-(hydroxymethyl)phenyl]-1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]hexan-1-one has a molecular weight of 470.58 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-(hydroxymethyl)phenyl]-1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]hexan-1-one is sourced from PubChem (CID 167192892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).