N-[(1S,3S)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]-3-(1,2,4-triazol-1-yl)propanamide

C19H22N8O — CID 56883043

IUPACN-[(1S,3S)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESO=C(CCn1cncn1)N[C@H]1CC[C@H](Nc2nccc(-c3cccnc3)n2)C1
InChIInChI=1S/C19H22N8O/c28-18(6-9-27-13-21-12-23-27)24-15-3-4-16(10-15)25-19-22-8-5-17(26-19)14-2-1-7-20-11-14/h1-2,5,7-8,11-13,15-16H,3-4,6,9-10H2,(H,24,28)(H,22,25,26)/t15-,16-/m0/s1
InChIKeyREPIVKQHIZNPIG-HOTGVXAUSA-N
MW378.44 g/mol
LogP1.67
Rot. Bonds7

About N-[(1S,3S)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]-3-(1,2,4-triazol-1-yl)propanamide

N-[(1S,3S)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 56883043) has the molecular formula C19H22N8O and a molecular weight of 378.44 g/mol. Its IUPAC name is N-[(1S,3S)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID56883043
Molecular FormulaC19H22N8O
Molecular Weight378.44 g/mol
Exact Mass378.19
IUPAC NameN-[(1S,3S)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESO=C(CCn1cncn1)N[C@H]1CC[C@H](Nc2nccc(-c3cccnc3)n2)C1
InChIInChI=1S/C19H22N8O/c28-18(6-9-27-13-21-12-23-27)24-15-3-4-16(10-15)25-19-22-8-5-17(26-19)14-2-1-7-20-11-14/h1-2,5,7-8,11-13,15-16H,3-4,6,9-10H2,(H,24,28)(H,22,25,26)/t15-,16-/m0/s1
InChIKeyREPIVKQHIZNPIG-HOTGVXAUSA-N
XLogP1.67
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[(1S,3S)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]-3-(1,2,4-triazol-1-yl)propanamide (CID 56883043) is N-[(1S,3S)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[(1S,3S)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[(1S,3S)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]-3-(1,2,4-triazol-1-yl)propanamide is O=C(CCn1cncn1)N[C@H]1CC[C@H](Nc2nccc(-c3cccnc3)n2)C1.
What is the InChIKey of N-[(1S,3S)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is REPIVKQHIZNPIG-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H22N8O/c28-18(6-9-27-13-21-12-23-27)24-15-3-4-16(10-15)25-19-22-8-5-17(26-19)14-2-1-7-20-11-14/h1-2,5,7-8,11-13,15-16H,3-4,6,9-10H2,(H,24,28)(H,22,25,26)/t15-,16-/m0/s1.
What are the key properties of N-[(1S,3S)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[(1S,3S)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 378.44 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 56883043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).