3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile

C17H19N7O — CID 121427464

IUPAC3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile
SMILESN#CCC(C1CCC(O)C1)n1cc(-c2ncnc3[nH]ccc23)c(N)n1
InChIInChI=1S/C17H19N7O/c18-5-3-14(10-1-2-11(25)7-10)24-8-13(16(19)23-24)15-12-4-6-20-17(12)22-9-21-15/h4,6,8-11,14,25H,1-3,7H2,(H2,19,23)(H,20,21,22)
InChIKeyIRQCAGGRAZPSNI-UHFFFAOYSA-N
MW337.39 g/mol
LogP2.02
Rot. Bonds4

About 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile

3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile (PubChem CID 121427464) has the molecular formula C17H19N7O and a molecular weight of 337.39 g/mol. Its IUPAC name is 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile.

Molecular Properties

Compound Name3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile
PubChem CID121427464
Molecular FormulaC17H19N7O
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile
SMILESN#CCC(C1CCC(O)C1)n1cc(-c2ncnc3[nH]ccc23)c(N)n1
InChIInChI=1S/C17H19N7O/c18-5-3-14(10-1-2-11(25)7-10)24-8-13(16(19)23-24)15-12-4-6-20-17(12)22-9-21-15/h4,6,8-11,14,25H,1-3,7H2,(H2,19,23)(H,20,21,22)
InChIKeyIRQCAGGRAZPSNI-UHFFFAOYSA-N
XLogP2.02
TPSA129.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile?
The IUPAC name of 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile (CID 121427464) is 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile.
What is the SMILES notation for 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile?
The canonical SMILES for 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile is N#CCC(C1CCC(O)C1)n1cc(-c2ncnc3[nH]ccc23)c(N)n1.
What is the InChIKey of 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile?
The InChIKey is IRQCAGGRAZPSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O/c18-5-3-14(10-1-2-11(25)7-10)24-8-13(16(19)23-24)15-12-4-6-20-17(12)22-9-21-15/h4,6,8-11,14,25H,1-3,7H2,(H2,19,23)(H,20,21,22).
What are the key properties of 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile?
3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile has a molecular weight of 337.39 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-hydroxycyclopentyl)propanenitrile is sourced from PubChem (CID 121427464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).