1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidin-1-yl]prop-2-en-1-one

C20H16Cl2FN5OS — CID 156505233

IUPAC1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Sc2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)C1
InChIInChI=1S/C20H16Cl2FN5OS/c1-2-16(29)28-8-7-11(9-28)30-15-6-5-14-19(27-15)20(25-10-24-14)26-13-4-3-12(21)17(22)18(13)23/h2-6,10-11H,1,7-9H2,(H,24,25,26)/t11-/m0/s1
InChIKeyWJYGKDVWBPSZAX-NSHDSACASA-N
MW464.35 g/mol
LogP5.09
Rot. Bonds5

About 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 156505233) has the molecular formula C20H16Cl2FN5OS and a molecular weight of 464.35 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID156505233
Molecular FormulaC20H16Cl2FN5OS
Molecular Weight464.35 g/mol
Exact Mass463.04
IUPAC Name1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Sc2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)C1
InChIInChI=1S/C20H16Cl2FN5OS/c1-2-16(29)28-8-7-11(9-28)30-15-6-5-14-19(27-15)20(25-10-24-14)26-13-4-3-12(21)17(22)18(13)23/h2-6,10-11H,1,7-9H2,(H,24,25,26)/t11-/m0/s1
InChIKeyWJYGKDVWBPSZAX-NSHDSACASA-N
XLogP5.09
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.35
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidin-1-yl]prop-2-en-1-one (CID 156505233) is 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Sc2ccc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)C1.
What is the InChIKey of 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is WJYGKDVWBPSZAX-NSHDSACASA-N. The full InChI is InChI=1S/C20H16Cl2FN5OS/c1-2-16(29)28-8-7-11(9-28)30-15-6-5-14-19(27-15)20(25-10-24-14)26-13-4-3-12(21)17(22)18(13)23/h2-6,10-11H,1,7-9H2,(H,24,25,26)/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 464.35 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156505233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).