trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)cyclopentan-1-ol

C15H17ClN6O — CID 146153884

IUPACtrans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)cyclopentan-1-ol
SMILESO[C@@H]1CC(Cn2cc(Cl)cn2)C[C@H]1Nc1ncc2cc[nH]c2n1
InChIInChI=1S/C15H17ClN6O/c16-11-6-19-22(8-11)7-9-3-12(13(23)4-9)20-15-18-5-10-1-2-17-14(10)21-15/h1-2,5-6,8-9,12-13,23H,3-4,7H2,(H2,17,18,20,21)/t9?,12-,13-/m1/s1
InChIKeyHOAWYKACBRPGEY-VFVWQQSLSA-N
MW332.80 g/mol
LogP2.06
Rot. Bonds4

About trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)cyclopentan-1-ol

trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)cyclopentan-1-ol (PubChem CID 146153884) has the molecular formula C15H17ClN6O and a molecular weight of 332.80 g/mol. Its IUPAC name is trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)cyclopentan-1-ol
PubChem CID146153884
Molecular FormulaC15H17ClN6O
Molecular Weight332.80 g/mol
Exact Mass332.12
IUPAC Nametrans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)cyclopentan-1-ol
SMILESO[C@@H]1CC(Cn2cc(Cl)cn2)C[C@H]1Nc1ncc2cc[nH]c2n1
InChIInChI=1S/C15H17ClN6O/c16-11-6-19-22(8-11)7-9-3-12(13(23)4-9)20-15-18-5-10-1-2-17-14(10)21-15/h1-2,5-6,8-9,12-13,23H,3-4,7H2,(H2,17,18,20,21)/t9?,12-,13-/m1/s1
InChIKeyHOAWYKACBRPGEY-VFVWQQSLSA-N
XLogP2.06
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.80
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)cyclopentan-1-ol?
The IUPAC name of trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)cyclopentan-1-ol (CID 146153884) is trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)cyclopentan-1-ol?
The canonical SMILES for trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)cyclopentan-1-ol is O[C@@H]1CC(Cn2cc(Cl)cn2)C[C@H]1Nc1ncc2cc[nH]c2n1.
What is the InChIKey of trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)cyclopentan-1-ol?
The InChIKey is HOAWYKACBRPGEY-VFVWQQSLSA-N. The full InChI is InChI=1S/C15H17ClN6O/c16-11-6-19-22(8-11)7-9-3-12(13(23)4-9)20-15-18-5-10-1-2-17-14(10)21-15/h1-2,5-6,8-9,12-13,23H,3-4,7H2,(H2,17,18,20,21)/t9?,12-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)cyclopentan-1-ol?
trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)cyclopentan-1-ol has a molecular weight of 332.80 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)cyclopentan-1-ol is sourced from PubChem (CID 146153884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).