4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methyl-7-N-(oxetan-3-yl)pyrido[2,3-d]pyrimidine-4,7-diamine

C25H28F3N5O3S — CID 164918126

About 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methyl-7-N-(oxetan-3-yl)pyrido[2,3-d]pyrimidine-4,7-diamine

4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methyl-7-N-(oxetan-3-yl)pyrido[2,3-d]pyrimidine-4,7-diamine (PubChem CID 164918126) has the molecular formula C25H28F3N5O3S and a molecular weight of 535.59 g/mol. Its IUPAC name is 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methyl-7-N-(oxetan-3-yl)pyrido[2,3-d]pyrimidine-4,7-diamine.

Molecular Properties

• Compound Name: 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methyl-7-N-(oxetan-3-yl)pyrido[2,3-d]pyrimidine-4,7-diamine
• PubChem CID: 164918126
• Molecular Formula: C25H28F3N5O3S
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.19
• IUPAC Name: 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methyl-7-N-(oxetan-3-yl)pyrido[2,3-d]pyrimidine-4,7-diamine
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3CCS(=O)(=O)CC3)c(NC3COC3)nc2n1
• InChI: InChI=1S/C25H28F3N5O3S/c1-13(17-4-3-5-18(21(17)26)22(27)28)29-24-20-10-19(15-6-8-37(34,35)9-7-15)23(32-16-11-36-12-16)33-25(20)31-14(2)30-24/h3-5,10,13,15-16,22H,6-9,11-12H2,1-2H3,(H2,29,30,31,32,33)/t13-/m1/s1
• InChIKey: VYJSAPXQJLSXEP-CYBMUJFWSA-N
• XLogP: 4.69
• TPSA: 106.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methyl-7-N-(oxetan-3-yl)pyrido[2,3-d]pyrimidine-4,7-diamine?

The IUPAC name of 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methyl-7-N-(oxetan-3-yl)pyrido[2,3-d]pyrimidine-4,7-diamine (CID 164918126) is 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methyl-7-N-(oxetan-3-yl)pyrido[2,3-d]pyrimidine-4,7-diamine.

What is the SMILES notation for 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methyl-7-N-(oxetan-3-yl)pyrido[2,3-d]pyrimidine-4,7-diamine?

The canonical SMILES for 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methyl-7-N-(oxetan-3-yl)pyrido[2,3-d]pyrimidine-4,7-diamine is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3CCS(=O)(=O)CC3)c(NC3COC3)nc2n1.

What is the InChIKey of 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methyl-7-N-(oxetan-3-yl)pyrido[2,3-d]pyrimidine-4,7-diamine?

The InChIKey is VYJSAPXQJLSXEP-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H28F3N5O3S/c1-13(17-4-3-5-18(21(17)26)22(27)28)29-24-20-10-19(15-6-8-37(34,35)9-7-15)23(32-16-11-36-12-16)33-25(20)31-14(2)30-24/h3-5,10,13,15-16,22H,6-9,11-12H2,1-2H3,(H2,29,30,31,32,33)/t13-/m1/s1.

What are the key properties of 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methyl-7-N-(oxetan-3-yl)pyrido[2,3-d]pyrimidine-4,7-diamine?

4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methyl-7-N-(oxetan-3-yl)pyrido[2,3-d]pyrimidine-4,7-diamine has a molecular weight of 535.59 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methyl-7-N-(oxetan-3-yl)pyrido[2,3-d]pyrimidine-4,7-diamine is sourced from PubChem (CID 164918126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).