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

C17H19N7O — CID 154974015

IUPAC(3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-hydroxycyclopentyl)propanenitrile
SMILESN#CC[C@H](C1CCCC1O)n1cc(-c2ncnc3[nH]ccc23)c(N)n1
InChIInChI=1S/C17H19N7O/c18-6-4-13(10-2-1-3-14(10)25)24-8-12(16(19)23-24)15-11-5-7-20-17(11)22-9-21-15/h5,7-10,13-14,25H,1-4H2,(H2,19,23)(H,20,21,22)/t10?,13-,14?/m1/s1
InChIKeyDTMGKNHQZYMTEF-IWXRYERYSA-N
MW337.39 g/mol
LogP2.02
Rot. Bonds4

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

(3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-hydroxycyclopentyl)propanenitrile (PubChem CID 154974015) has the molecular formula C17H19N7O and a molecular weight of 337.39 g/mol. Its IUPAC name is (3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-hydroxycyclopentyl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-hydroxycyclopentyl)propanenitrile
PubChem CID154974015
Molecular FormulaC17H19N7O
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name(3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-hydroxycyclopentyl)propanenitrile
SMILESN#CC[C@H](C1CCCC1O)n1cc(-c2ncnc3[nH]ccc23)c(N)n1
InChIInChI=1S/C17H19N7O/c18-6-4-13(10-2-1-3-14(10)25)24-8-12(16(19)23-24)15-11-5-7-20-17(11)22-9-21-15/h5,7-10,13-14,25H,1-4H2,(H2,19,23)(H,20,21,22)/t10?,13-,14?/m1/s1
InChIKeyDTMGKNHQZYMTEF-IWXRYERYSA-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 (3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-hydroxycyclopentyl)propanenitrile?
The IUPAC name of (3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-hydroxycyclopentyl)propanenitrile (CID 154974015) is (3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-hydroxycyclopentyl)propanenitrile.
What is the SMILES notation for (3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-hydroxycyclopentyl)propanenitrile?
The canonical SMILES for (3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-hydroxycyclopentyl)propanenitrile is N#CC[C@H](C1CCCC1O)n1cc(-c2ncnc3[nH]ccc23)c(N)n1.
What is the InChIKey of (3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-hydroxycyclopentyl)propanenitrile?
The InChIKey is DTMGKNHQZYMTEF-IWXRYERYSA-N. The full InChI is InChI=1S/C17H19N7O/c18-6-4-13(10-2-1-3-14(10)25)24-8-12(16(19)23-24)15-11-5-7-20-17(11)22-9-21-15/h5,7-10,13-14,25H,1-4H2,(H2,19,23)(H,20,21,22)/t10?,13-,14?/m1/s1.
What are the key properties of (3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-hydroxycyclopentyl)propanenitrile?
(3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-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 (3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-hydroxycyclopentyl)propanenitrile is sourced from PubChem (CID 154974015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).