N-[3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropyl]-N-methylprop-2-enamide

C20H18Cl2FN5OS — CID 156532416

IUPACN-[3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CCCSc1ccc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2n1
InChIInChI=1S/C20H18Cl2FN5OS/c1-3-16(29)28(2)9-4-10-30-15-8-7-14-19(27-15)20(25-11-24-14)26-13-6-5-12(21)17(22)18(13)23/h3,5-8,11H,1,4,9-10H2,2H3,(H,24,25,26)
InChIKeyCWEYLPBRLOVLSW-UHFFFAOYSA-N
MW466.37 g/mol
LogP5.34
Rot. Bonds8

About N-[3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropyl]-N-methylprop-2-enamide

N-[3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropyl]-N-methylprop-2-enamide (PubChem CID 156532416) has the molecular formula C20H18Cl2FN5OS and a molecular weight of 466.37 g/mol. Its IUPAC name is N-[3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropyl]-N-methylprop-2-enamide
PubChem CID156532416
Molecular FormulaC20H18Cl2FN5OS
Molecular Weight466.37 g/mol
Exact Mass465.06
IUPAC NameN-[3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CCCSc1ccc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2n1
InChIInChI=1S/C20H18Cl2FN5OS/c1-3-16(29)28(2)9-4-10-30-15-8-7-14-19(27-15)20(25-11-24-14)26-13-6-5-12(21)17(22)18(13)23/h3,5-8,11H,1,4,9-10H2,2H3,(H,24,25,26)
InChIKeyCWEYLPBRLOVLSW-UHFFFAOYSA-N
XLogP5.34
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.37
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropyl]-N-methylprop-2-enamide?
The IUPAC name of N-[3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropyl]-N-methylprop-2-enamide (CID 156532416) is N-[3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropyl]-N-methylprop-2-enamide is C=CC(=O)N(C)CCCSc1ccc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2n1.
What is the InChIKey of N-[3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropyl]-N-methylprop-2-enamide?
The InChIKey is CWEYLPBRLOVLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN5OS/c1-3-16(29)28(2)9-4-10-30-15-8-7-14-19(27-15)20(25-11-24-14)26-13-6-5-12(21)17(22)18(13)23/h3,5-8,11H,1,4,9-10H2,2H3,(H,24,25,26).
What are the key properties of N-[3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropyl]-N-methylprop-2-enamide?
N-[3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropyl]-N-methylprop-2-enamide has a molecular weight of 466.37 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropyl]-N-methylprop-2-enamide is sourced from PubChem (CID 156532416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).