[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1-oxothian-1-ylidene]cyanamide

C23H25F3N6OS — CID 166827990

About [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1-oxothian-1-ylidene]cyanamide

[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1-oxothian-1-ylidene]cyanamide (PubChem CID 166827990) has the molecular formula C23H25F3N6OS and a molecular weight of 490.56 g/mol. Its IUPAC name is [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1-oxothian-1-ylidene]cyanamide.

Molecular Properties

• Compound Name: [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1-oxothian-1-ylidene]cyanamide
• PubChem CID: 166827990
• Molecular Formula: C23H25F3N6OS
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.18
• IUPAC Name: [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1-oxothian-1-ylidene]cyanamide
• SMILES: C[C@@H](Nc1ncnc2c1C=C(C1CCS(=O)(=NC#N)CC1)CN2C)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C23H25F3N6OS/c1-14(17-4-3-5-18(20(17)24)21(25)26)31-22-19-10-16(11-32(2)23(19)29-13-28-22)15-6-8-34(33,9-7-15)30-12-27/h3-5,10,13-15,21H,6-9,11H2,1-2H3,(H,28,29,31)/t14-,15?,34?/m1/s1
• InChIKey: PRZKZXWEMBTUFN-MBBUTILJSA-N
• XLogP: 4.92
• TPSA: 94.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1-oxothian-1-ylidene]cyanamide?

The IUPAC name of [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1-oxothian-1-ylidene]cyanamide (CID 166827990) is [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1-oxothian-1-ylidene]cyanamide.

What is the SMILES notation for [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1-oxothian-1-ylidene]cyanamide?

The canonical SMILES for [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1-oxothian-1-ylidene]cyanamide is C[C@@H](Nc1ncnc2c1C=C(C1CCS(=O)(=NC#N)CC1)CN2C)c1cccc(C(F)F)c1F.

What is the InChIKey of [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1-oxothian-1-ylidene]cyanamide?

The InChIKey is PRZKZXWEMBTUFN-MBBUTILJSA-N. The full InChI is InChI=1S/C23H25F3N6OS/c1-14(17-4-3-5-18(20(17)24)21(25)26)31-22-19-10-16(11-32(2)23(19)29-13-28-22)15-6-8-34(33,9-7-15)30-12-27/h3-5,10,13-15,21H,6-9,11H2,1-2H3,(H,28,29,31)/t14-,15?,34?/m1/s1.

What are the key properties of [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1-oxothian-1-ylidene]cyanamide?

[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1-oxothian-1-ylidene]cyanamide has a molecular weight of 490.56 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-7H-pyrido[2,3-d]pyrimidin-6-yl]-1-oxothian-1-ylidene]cyanamide is sourced from PubChem (CID 166827990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).