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

C16H15N7O — CID 58396119

IUPAC(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-3-ol
SMILES[C-]#[N+][C@H]1CN(c2ccnc3[nH]cc(-c4ccnc(N)n4)c23)C[C@@H]1O
InChIInChI=1S/C16H15N7O/c1-18-11-7-23(8-13(11)24)12-3-5-19-15-14(12)9(6-21-15)10-2-4-20-16(17)22-10/h2-6,11,13,24H,7-8H2,(H,19,21)(H2,17,20,22)/t11-,13-/m0/s1
InChIKeyVLHWXOYTFICYAZ-AAEUAGOBSA-N
MW321.34 g/mol
LogP1.07
Rot. Bonds2

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

(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-3-ol (PubChem CID 58396119) has the molecular formula C16H15N7O and a molecular weight of 321.34 g/mol. Its IUPAC name is (3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-3-ol
PubChem CID58396119
Molecular FormulaC16H15N7O
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-3-ol
SMILES[C-]#[N+][C@H]1CN(c2ccnc3[nH]cc(-c4ccnc(N)n4)c23)C[C@@H]1O
InChIInChI=1S/C16H15N7O/c1-18-11-7-23(8-13(11)24)12-3-5-19-15-14(12)9(6-21-15)10-2-4-20-16(17)22-10/h2-6,11,13,24H,7-8H2,(H,19,21)(H2,17,20,22)/t11-,13-/m0/s1
InChIKeyVLHWXOYTFICYAZ-AAEUAGOBSA-N
XLogP1.07
TPSA108.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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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-isocyanopyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-3-ol (CID 58396119) is (3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-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-isocyanopyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-3-ol is [C-]#[N+][C@H]1CN(c2ccnc3[nH]cc(-c4ccnc(N)n4)c23)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-3-ol?
The InChIKey is VLHWXOYTFICYAZ-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H15N7O/c1-18-11-7-23(8-13(11)24)12-3-5-19-15-14(12)9(6-21-15)10-2-4-20-16(17)22-10/h2-6,11,13,24H,7-8H2,(H,19,21)(H2,17,20,22)/t11-,13-/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-isocyanopyrrolidin-3-ol?
(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-3-ol has a molecular weight of 321.34 g/mol, XLogP of 1.07, 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-isocyanopyrrolidin-3-ol is sourced from PubChem (CID 58396119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).