[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C25H24FN7O3S — CID 54589058

IUPAC[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(Nc2ccc(C3CC3)nc2)nc1F)c1c[nH]c2ncnc(NC3CCCS(=O)(=O)C3)c12
InChIInChI=1S/C25H24FN7O3S/c26-23-17(6-8-20(33-23)31-15-5-7-19(27-10-15)14-3-4-14)22(34)18-11-28-24-21(18)25(30-13-29-24)32-16-2-1-9-37(35,36)12-16/h5-8,10-11,13-14,16H,1-4,9,12H2,(H,31,33)(H2,28,29,30,32)
InChIKeyVBHLKVYEPTYWMP-UHFFFAOYSA-N
MW521.58 g/mol
LogP3.73
Rot. Bonds7

About [6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 54589058) has the molecular formula C25H24FN7O3S and a molecular weight of 521.58 g/mol. Its IUPAC name is [6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID54589058
Molecular FormulaC25H24FN7O3S
Molecular Weight521.58 g/mol
Exact Mass521.16
IUPAC Name[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(Nc2ccc(C3CC3)nc2)nc1F)c1c[nH]c2ncnc(NC3CCCS(=O)(=O)C3)c12
InChIInChI=1S/C25H24FN7O3S/c26-23-17(6-8-20(33-23)31-15-5-7-19(27-10-15)14-3-4-14)22(34)18-11-28-24-21(18)25(30-13-29-24)32-16-2-1-9-37(35,36)12-16/h5-8,10-11,13-14,16H,1-4,9,12H2,(H,31,33)(H2,28,29,30,32)
InChIKeyVBHLKVYEPTYWMP-UHFFFAOYSA-N
XLogP3.73
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of [6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 54589058) is [6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for [6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is O=C(c1ccc(Nc2ccc(C3CC3)nc2)nc1F)c1c[nH]c2ncnc(NC3CCCS(=O)(=O)C3)c12.
What is the InChIKey of [6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is VBHLKVYEPTYWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O3S/c26-23-17(6-8-20(33-23)31-15-5-7-19(27-10-15)14-3-4-14)22(34)18-11-28-24-21(18)25(30-13-29-24)32-16-2-1-9-37(35,36)12-16/h5-8,10-11,13-14,16H,1-4,9,12H2,(H,31,33)(H2,28,29,30,32).
What are the key properties of [6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 521.58 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothian-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 54589058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).