7-chloro-N-[(1R)-1-[3-[2-[2-(dimethylamino)ethoxy]-1,1-difluoroethyl]-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine

C27H33ClF3N5O3S — CID 164919180

About 7-chloro-N-[(1R)-1-[3-[2-[2-(dimethylamino)ethoxy]-1,1-difluoroethyl]-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine

7-chloro-N-[(1R)-1-[3-[2-[2-(dimethylamino)ethoxy]-1,1-difluoroethyl]-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164919180) has the molecular formula C27H33ClF3N5O3S and a molecular weight of 600.11 g/mol. Its IUPAC name is 7-chloro-N-[(1R)-1-[3-[2-[2-(dimethylamino)ethoxy]-1,1-difluoroethyl]-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-chloro-N-[(1R)-1-[3-[2-[2-(dimethylamino)ethoxy]-1,1-difluoroethyl]-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 164919180
• Molecular Formula: C27H33ClF3N5O3S
• Molecular Weight: 600.11 g/mol
• Exact Mass: 599.19
• IUPAC Name: 7-chloro-N-[(1R)-1-[3-[2-[2-(dimethylamino)ethoxy]-1,1-difluoroethyl]-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)COCCN(C)C)c2F)c2cc(C3CCS(=O)(=O)CC3)c(Cl)nc2n1
• InChI: InChI=1S/C27H33ClF3N5O3S/c1-16(19-6-5-7-22(23(19)29)27(30,31)15-39-11-10-36(3)4)32-25-21-14-20(18-8-12-40(37,38)13-9-18)24(28)35-26(21)34-17(2)33-25/h5-7,14,16,18H,8-13,15H2,1-4H3,(H,32,33,34,35)/t16-/m1/s1
• InChIKey: IWEQPZHBUOMLGH-MRXNPFEDSA-N
• XLogP: 5.26
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.11
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1R)-1-[3-[2-[2-(dimethylamino)ethoxy]-1,1-difluoroethyl]-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-chloro-N-[(1R)-1-[3-[2-[2-(dimethylamino)ethoxy]-1,1-difluoroethyl]-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine (CID 164919180) is 7-chloro-N-[(1R)-1-[3-[2-[2-(dimethylamino)ethoxy]-1,1-difluoroethyl]-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-chloro-N-[(1R)-1-[3-[2-[2-(dimethylamino)ethoxy]-1,1-difluoroethyl]-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-chloro-N-[(1R)-1-[3-[2-[2-(dimethylamino)ethoxy]-1,1-difluoroethyl]-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cccc(C(F)(F)COCCN(C)C)c2F)c2cc(C3CCS(=O)(=O)CC3)c(Cl)nc2n1.

What is the InChIKey of 7-chloro-N-[(1R)-1-[3-[2-[2-(dimethylamino)ethoxy]-1,1-difluoroethyl]-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is IWEQPZHBUOMLGH-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H33ClF3N5O3S/c1-16(19-6-5-7-22(23(19)29)27(30,31)15-39-11-10-36(3)4)32-25-21-14-20(18-8-12-40(37,38)13-9-18)24(28)35-26(21)34-17(2)33-25/h5-7,14,16,18H,8-13,15H2,1-4H3,(H,32,33,34,35)/t16-/m1/s1.

What are the key properties of 7-chloro-N-[(1R)-1-[3-[2-[2-(dimethylamino)ethoxy]-1,1-difluoroethyl]-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine?

7-chloro-N-[(1R)-1-[3-[2-[2-(dimethylamino)ethoxy]-1,1-difluoroethyl]-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 600.11 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[(1R)-1-[3-[2-[2-(dimethylamino)ethoxy]-1,1-difluoroethyl]-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164919180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).