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

C15H15FN6O — CID 58395821

IUPAC(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-fluoropyrrolidin-3-ol
SMILESNc1nccc(-c2c[nH]c3nccc(N4C[C@H](O)[C@@H](F)C4)c23)n1
InChIInChI=1S/C15H15FN6O/c16-9-6-22(7-12(9)23)11-2-4-18-14-13(11)8(5-20-14)10-1-3-19-15(17)21-10/h1-5,9,12,23H,6-7H2,(H,18,20)(H2,17,19,21)/t9-,12-/m0/s1
InChIKeyBQRWUTUCRSIKNI-CABZTGNLSA-N
MW314.32 g/mol
LogP1.12
Rot. Bonds2

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

(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-fluoropyrrolidin-3-ol (PubChem CID 58395821) has the molecular formula C15H15FN6O and a molecular weight of 314.32 g/mol. Its IUPAC name is (3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-fluoropyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-fluoropyrrolidin-3-ol
PubChem CID58395821
Molecular FormulaC15H15FN6O
Molecular Weight314.32 g/mol
Exact Mass314.13
IUPAC Name(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-fluoropyrrolidin-3-ol
SMILESNc1nccc(-c2c[nH]c3nccc(N4C[C@H](O)[C@@H](F)C4)c23)n1
InChIInChI=1S/C15H15FN6O/c16-9-6-22(7-12(9)23)11-2-4-18-14-13(11)8(5-20-14)10-1-3-19-15(17)21-10/h1-5,9,12,23H,6-7H2,(H,18,20)(H2,17,19,21)/t9-,12-/m0/s1
InChIKeyBQRWUTUCRSIKNI-CABZTGNLSA-N
XLogP1.12
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-fluoropyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-fluoropyrrolidin-3-ol (CID 58395821) is (3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-fluoropyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-fluoropyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-fluoropyrrolidin-3-ol is Nc1nccc(-c2c[nH]c3nccc(N4C[C@H](O)[C@@H](F)C4)c23)n1.
What is the InChIKey of (3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-fluoropyrrolidin-3-ol?
The InChIKey is BQRWUTUCRSIKNI-CABZTGNLSA-N. The full InChI is InChI=1S/C15H15FN6O/c16-9-6-22(7-12(9)23)11-2-4-18-14-13(11)8(5-20-14)10-1-3-19-15(17)21-10/h1-5,9,12,23H,6-7H2,(H,18,20)(H2,17,19,21)/t9-,12-/m0/s1.
What are the key properties of (3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-fluoropyrrolidin-3-ol?
(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-fluoropyrrolidin-3-ol has a molecular weight of 314.32 g/mol, XLogP of 1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-fluoropyrrolidin-3-ol is sourced from PubChem (CID 58395821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).