7-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-4-amine

C22H22ClF3N4OS — CID 167376173

IUPAC7-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(C(F)F)c2F)c2cc(C3CCS(=O)CC3)c(Cl)nc2n1
InChIInChI=1S/C22H22ClF3N4OS/c1-11(14-4-3-5-15(18(14)24)20(25)26)27-21-17-10-16(13-6-8-32(31)9-7-13)19(23)30-22(17)29-12(2)28-21/h3-5,10-11,13,20H,6-9H2,1-2H3,(H,27,28,29,30)
InChIKeyFKRBBZXYBGYOQZ-UHFFFAOYSA-N
MW482.96 g/mol
LogP5.86
Rot. Bonds5

About 7-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-4-amine

7-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 167376173) has the molecular formula C22H22ClF3N4OS and a molecular weight of 482.96 g/mol. Its IUPAC name is 7-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-4-amine
PubChem CID167376173
Molecular FormulaC22H22ClF3N4OS
Molecular Weight482.96 g/mol
Exact Mass482.12
IUPAC Name7-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(C(F)F)c2F)c2cc(C3CCS(=O)CC3)c(Cl)nc2n1
InChIInChI=1S/C22H22ClF3N4OS/c1-11(14-4-3-5-15(18(14)24)20(25)26)27-21-17-10-16(13-6-8-32(31)9-7-13)19(23)30-22(17)29-12(2)28-21/h3-5,10-11,13,20H,6-9H2,1-2H3,(H,27,28,29,30)
InChIKeyFKRBBZXYBGYOQZ-UHFFFAOYSA-N
XLogP5.86
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.96
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-4-amine (CID 167376173) is 7-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(C(F)F)c2F)c2cc(C3CCS(=O)CC3)c(Cl)nc2n1.
What is the InChIKey of 7-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is FKRBBZXYBGYOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4OS/c1-11(14-4-3-5-15(18(14)24)20(25)26)27-21-17-10-16(13-6-8-32(31)9-7-13)19(23)30-22(17)29-12(2)28-21/h3-5,10-11,13,20H,6-9H2,1-2H3,(H,27,28,29,30).
What are the key properties of 7-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-4-amine?
7-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 482.96 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167376173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).