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

C22H19N7O3S — CID 58396081

IUPAC(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-3-ol
SMILES[C-]#[N+][C@H]1CN(c2ccnc3c2c(-c2ccnc(N)n2)cn3S(=O)(=O)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C22H19N7O3S/c1-24-17-12-28(13-19(17)30)18-8-10-25-21-20(18)15(16-7-9-26-22(23)27-16)11-29(21)33(31,32)14-5-3-2-4-6-14/h2-11,17,19,30H,12-13H2,(H2,23,26,27)/t17-,19-/m0/s1
InChIKeyYJIMZCMCVDXIGK-HKUYNNGSSA-N
MW461.51 g/mol
LogP1.78
Rot. Bonds4

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

(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-3-ol (PubChem CID 58396081) has the molecular formula C22H19N7O3S and a molecular weight of 461.51 g/mol. Its IUPAC name is (3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-3-ol
PubChem CID58396081
Molecular FormulaC22H19N7O3S
Molecular Weight461.51 g/mol
Exact Mass461.13
IUPAC Name(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-3-ol
SMILES[C-]#[N+][C@H]1CN(c2ccnc3c2c(-c2ccnc(N)n2)cn3S(=O)(=O)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C22H19N7O3S/c1-24-17-12-28(13-19(17)30)18-8-10-25-21-20(18)15(16-7-9-26-22(23)27-16)11-29(21)33(31,32)14-5-3-2-4-6-14/h2-11,17,19,30H,12-13H2,(H2,23,26,27)/t17-,19-/m0/s1
InChIKeyYJIMZCMCVDXIGK-HKUYNNGSSA-N
XLogP1.78
TPSA131.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-3-ol (CID 58396081) is (3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)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)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-3-ol is [C-]#[N+][C@H]1CN(c2ccnc3c2c(-c2ccnc(N)n2)cn3S(=O)(=O)c2ccccc2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-3-ol?
The InChIKey is YJIMZCMCVDXIGK-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H19N7O3S/c1-24-17-12-28(13-19(17)30)18-8-10-25-21-20(18)15(16-7-9-26-22(23)27-16)11-29(21)33(31,32)14-5-3-2-4-6-14/h2-11,17,19,30H,12-13H2,(H2,23,26,27)/t17-,19-/m0/s1.
What are the key properties of (3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-3-ol?
(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-3-ol has a molecular weight of 461.51 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-isocyanopyrrolidin-3-ol is sourced from PubChem (CID 58396081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).