(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-hydroxypyrrolidine-3-carbonitrile

C16H15N7O — CID 67181664

IUPAC(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-hydroxypyrrolidine-3-carbonitrile
SMILESN#C[C@H]1CN(c2ccnc3[nH]cc(-c4ccnc(N)n4)c23)C[C@@H]1O
InChIInChI=1S/C16H15N7O/c17-5-9-7-23(8-13(9)24)12-2-4-19-15-14(12)10(6-21-15)11-1-3-20-16(18)22-11/h1-4,6,9,13,24H,7-8H2,(H,19,21)(H2,18,20,22)/t9-,13-/m0/s1
InChIKeyBKSQIQDDWHMTNH-ZANVPECISA-N
MW321.34 g/mol
LogP0.92
Rot. Bonds2

About (3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-hydroxypyrrolidine-3-carbonitrile

(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-hydroxypyrrolidine-3-carbonitrile (PubChem CID 67181664) has the molecular formula C16H15N7O and a molecular weight of 321.34 g/mol. Its IUPAC name is (3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-hydroxypyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-hydroxypyrrolidine-3-carbonitrile
PubChem CID67181664
Molecular FormulaC16H15N7O
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-hydroxypyrrolidine-3-carbonitrile
SMILESN#C[C@H]1CN(c2ccnc3[nH]cc(-c4ccnc(N)n4)c23)C[C@@H]1O
InChIInChI=1S/C16H15N7O/c17-5-9-7-23(8-13(9)24)12-2-4-19-15-14(12)10(6-21-15)11-1-3-20-16(18)22-11/h1-4,6,9,13,24H,7-8H2,(H,19,21)(H2,18,20,22)/t9-,13-/m0/s1
InChIKeyBKSQIQDDWHMTNH-ZANVPECISA-N
XLogP0.92
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-hydroxypyrrolidine-3-carbonitrile?
The IUPAC name of (3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-hydroxypyrrolidine-3-carbonitrile (CID 67181664) is (3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-hydroxypyrrolidine-3-carbonitrile.
What is the SMILES notation for (3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-hydroxypyrrolidine-3-carbonitrile?
The canonical SMILES for (3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-hydroxypyrrolidine-3-carbonitrile is N#C[C@H]1CN(c2ccnc3[nH]cc(-c4ccnc(N)n4)c23)C[C@@H]1O.
What is the InChIKey of (3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-hydroxypyrrolidine-3-carbonitrile?
The InChIKey is BKSQIQDDWHMTNH-ZANVPECISA-N. The full InChI is InChI=1S/C16H15N7O/c17-5-9-7-23(8-13(9)24)12-2-4-19-15-14(12)10(6-21-15)11-1-3-20-16(18)22-11/h1-4,6,9,13,24H,7-8H2,(H,19,21)(H2,18,20,22)/t9-,13-/m0/s1.
What are the key properties of (3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-hydroxypyrrolidine-3-carbonitrile?
(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-hydroxypyrrolidine-3-carbonitrile has a molecular weight of 321.34 g/mol, XLogP of 0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-hydroxypyrrolidine-3-carbonitrile is sourced from PubChem (CID 67181664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).