[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone

C27H21FN6O4S — CID 58485832

IUPAC[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone
SMILESCOc1ccc(Nc2ccc(C(=O)c3cn(S(=O)(=O)c4ccccc4)c4ncnc(C5CC5)c34)c(F)n2)cn1
InChIInChI=1S/C27H21FN6O4S/c1-38-22-12-9-17(13-29-22)32-21-11-10-19(26(28)33-21)25(35)20-14-34(39(36,37)18-5-3-2-4-6-18)27-23(20)24(16-7-8-16)30-15-31-27/h2-6,9-16H,7-8H2,1H3,(H,32,33)
InChIKeyYBXGBDAFDIYTLW-UHFFFAOYSA-N
MW544.57 g/mol
LogP4.46
Rot. Bonds8

About [7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone

[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone (PubChem CID 58485832) has the molecular formula C27H21FN6O4S and a molecular weight of 544.57 g/mol. Its IUPAC name is [7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone
PubChem CID58485832
Molecular FormulaC27H21FN6O4S
Molecular Weight544.57 g/mol
Exact Mass544.13
IUPAC Name[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone
SMILESCOc1ccc(Nc2ccc(C(=O)c3cn(S(=O)(=O)c4ccccc4)c4ncnc(C5CC5)c34)c(F)n2)cn1
InChIInChI=1S/C27H21FN6O4S/c1-38-22-12-9-17(13-29-22)32-21-11-10-19(26(28)33-21)25(35)20-14-34(39(36,37)18-5-3-2-4-6-18)27-23(20)24(16-7-8-16)30-15-31-27/h2-6,9-16H,7-8H2,1H3,(H,32,33)
InChIKeyYBXGBDAFDIYTLW-UHFFFAOYSA-N
XLogP4.46
TPSA128.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.57
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone?
The IUPAC name of [7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone (CID 58485832) is [7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone.
What is the SMILES notation for [7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone?
The canonical SMILES for [7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone is COc1ccc(Nc2ccc(C(=O)c3cn(S(=O)(=O)c4ccccc4)c4ncnc(C5CC5)c34)c(F)n2)cn1.
What is the InChIKey of [7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone?
The InChIKey is YBXGBDAFDIYTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6O4S/c1-38-22-12-9-17(13-29-22)32-21-11-10-19(26(28)33-21)25(35)20-14-34(39(36,37)18-5-3-2-4-6-18)27-23(20)24(16-7-8-16)30-15-31-27/h2-6,9-16H,7-8H2,1H3,(H,32,33).
What are the key properties of [7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone?
[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone has a molecular weight of 544.57 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methanone is sourced from PubChem (CID 58485832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).