(3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol

C15H16N6O — CID 45102218

IUPAC(3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol
SMILESNc1nccc(-c2c[nH]c3nccc(N4CC[C@H](O)C4)c23)n1
InChIInChI=1S/C15H16N6O/c16-15-18-4-1-11(20-15)10-7-19-14-13(10)12(2-5-17-14)21-6-3-9(22)8-21/h1-2,4-5,7,9,22H,3,6,8H2,(H,17,19)(H2,16,18,20)/t9-/m0/s1
InChIKeyFXRGULZQGPEXJB-VIFPVBQESA-N
MW296.33 g/mol
LogP1.17
Rot. Bonds2

About (3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol

(3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol (PubChem CID 45102218) has the molecular formula C15H16N6O and a molecular weight of 296.33 g/mol. Its IUPAC name is (3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol
PubChem CID45102218
Molecular FormulaC15H16N6O
Molecular Weight296.33 g/mol
Exact Mass296.14
IUPAC Name(3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol
SMILESNc1nccc(-c2c[nH]c3nccc(N4CC[C@H](O)C4)c23)n1
InChIInChI=1S/C15H16N6O/c16-15-18-4-1-11(20-15)10-7-19-14-13(10)12(2-5-17-14)21-6-3-9(22)8-21/h1-2,4-5,7,9,22H,3,6,8H2,(H,17,19)(H2,16,18,20)/t9-/m0/s1
InChIKeyFXRGULZQGPEXJB-VIFPVBQESA-N
XLogP1.17
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol (CID 45102218) is (3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol is Nc1nccc(-c2c[nH]c3nccc(N4CC[C@H](O)C4)c23)n1.
What is the InChIKey of (3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol?
The InChIKey is FXRGULZQGPEXJB-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16N6O/c16-15-18-4-1-11(20-15)10-7-19-14-13(10)12(2-5-17-14)21-6-3-9(22)8-21/h1-2,4-5,7,9,22H,3,6,8H2,(H,17,19)(H2,16,18,20)/t9-/m0/s1.
What are the key properties of (3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol?
(3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol has a molecular weight of 296.33 g/mol, XLogP of 1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 45102218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).