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

C17H20N6O — CID 150895011

IUPAC1-[(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]ethanol
SMILESCC(O)[C@@H]1CCCN1c1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIInChI=1S/C17H20N6O/c1-10(24)13-3-2-8-23(13)14-5-7-19-16-15(14)11(9-21-16)12-4-6-20-17(18)22-12/h4-7,9-10,13,24H,2-3,8H2,1H3,(H,19,21)(H2,18,20,22)/t10?,13-/m0/s1
InChIKeyKYUQHBABMKIWJJ-HQVZTVAUSA-N
MW324.39 g/mol
LogP1.95
Rot. Bonds3

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

1-[(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]ethanol (PubChem CID 150895011) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 1-[(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name1-[(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]ethanol
PubChem CID150895011
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name1-[(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]ethanol
SMILESCC(O)[C@@H]1CCCN1c1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIInChI=1S/C17H20N6O/c1-10(24)13-3-2-8-23(13)14-5-7-19-16-15(14)11(9-21-16)12-4-6-20-17(18)22-12/h4-7,9-10,13,24H,2-3,8H2,1H3,(H,19,21)(H2,18,20,22)/t10?,13-/m0/s1
InChIKeyKYUQHBABMKIWJJ-HQVZTVAUSA-N
XLogP1.95
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]ethanol?
The IUPAC name of 1-[(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]ethanol (CID 150895011) is 1-[(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]ethanol.
What is the SMILES notation for 1-[(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]ethanol?
The canonical SMILES for 1-[(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]ethanol is CC(O)[C@@H]1CCCN1c1ccnc2[nH]cc(-c3ccnc(N)n3)c12.
What is the InChIKey of 1-[(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]ethanol?
The InChIKey is KYUQHBABMKIWJJ-HQVZTVAUSA-N. The full InChI is InChI=1S/C17H20N6O/c1-10(24)13-3-2-8-23(13)14-5-7-19-16-15(14)11(9-21-16)12-4-6-20-17(18)22-12/h4-7,9-10,13,24H,2-3,8H2,1H3,(H,19,21)(H2,18,20,22)/t10?,13-/m0/s1.
What are the key properties of 1-[(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]ethanol?
1-[(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]ethanol has a molecular weight of 324.39 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 150895011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).