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

C24H22FN7O3S — CID 54589099

IUPAC[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(Nc2ccc(C3CC3)nc2)nc1F)c1c[nH]c2ncnc(NC3CCS(=O)(=O)C3)c12
InChIInChI=1S/C24H22FN7O3S/c25-22-16(4-6-19(32-22)30-14-3-5-18(26-9-14)13-1-2-13)21(33)17-10-27-23-20(17)24(29-12-28-23)31-15-7-8-36(34,35)11-15/h3-6,9-10,12-13,15H,1-2,7-8,11H2,(H,30,32)(H2,27,28,29,31)
InChIKeyCZIUOVIXFFELNX-UHFFFAOYSA-N
MW507.55 g/mol
LogP3.34
Rot. Bonds7

About [6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-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-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 54589099) has the molecular formula C24H22FN7O3S and a molecular weight of 507.55 g/mol. Its IUPAC name is [6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-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-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID54589099
Molecular FormulaC24H22FN7O3S
Molecular Weight507.55 g/mol
Exact Mass507.15
IUPAC Name[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(Nc2ccc(C3CC3)nc2)nc1F)c1c[nH]c2ncnc(NC3CCS(=O)(=O)C3)c12
InChIInChI=1S/C24H22FN7O3S/c25-22-16(4-6-19(32-22)30-14-3-5-18(26-9-14)13-1-2-13)21(33)17-10-27-23-20(17)24(29-12-28-23)31-15-7-8-36(34,35)11-15/h3-6,9-10,12-13,15H,1-2,7-8,11H2,(H,30,32)(H2,27,28,29,31)
InChIKeyCZIUOVIXFFELNX-UHFFFAOYSA-N
XLogP3.34
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 53.34
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-dioxothiolan-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-dioxothiolan-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-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 54589099) is [6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-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-dioxothiolan-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-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is O=C(c1ccc(Nc2ccc(C3CC3)nc2)nc1F)c1c[nH]c2ncnc(NC3CCS(=O)(=O)C3)c12.
What is the InChIKey of [6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is CZIUOVIXFFELNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O3S/c25-22-16(4-6-19(32-22)30-14-3-5-18(26-9-14)13-1-2-13)21(33)17-10-27-23-20(17)24(29-12-28-23)31-15-7-8-36(34,35)11-15/h3-6,9-10,12-13,15H,1-2,7-8,11H2,(H,30,32)(H2,27,28,29,31).
What are the key properties of [6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoro-3-pyridinyl]-[4-[(1,1-dioxothiolan-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-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 507.55 g/mol, XLogP of 3.34, 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-dioxothiolan-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 54589099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).