N-[[3-[difluoro-(1-propan-2-ylazetidin-3-yl)methyl]-2-fluorophenyl]methyl]-7-ethyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-4-amine

C29H36F3N5S — CID 164919095

About N-[[3-[difluoro-(1-propan-2-ylazetidin-3-yl)methyl]-2-fluorophenyl]methyl]-7-ethyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-4-amine

N-[[3-[difluoro-(1-propan-2-ylazetidin-3-yl)methyl]-2-fluorophenyl]methyl]-7-ethyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164919095) has the molecular formula C29H36F3N5S and a molecular weight of 543.70 g/mol. Its IUPAC name is N-[[3-[difluoro-(1-propan-2-ylazetidin-3-yl)methyl]-2-fluorophenyl]methyl]-7-ethyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[[3-[difluoro-(1-propan-2-ylazetidin-3-yl)methyl]-2-fluorophenyl]methyl]-7-ethyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 164919095
• Molecular Formula: C29H36F3N5S
• Molecular Weight: 543.70 g/mol
• Exact Mass: 543.26
• IUPAC Name: N-[[3-[difluoro-(1-propan-2-ylazetidin-3-yl)methyl]-2-fluorophenyl]methyl]-7-ethyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-4-amine
• SMILES: C=S1CCC(c2cc3c(NCc4cccc(C(F)(F)C5CN(C(C)C)C5)c4F)ncnc3nc2CC)CC1
• InChI: InChI=1S/C29H36F3N5S/c1-5-25-22(19-9-11-38(4)12-10-19)13-23-27(34-17-35-28(23)36-25)33-14-20-7-6-8-24(26(20)30)29(31,32)21-15-37(16-21)18(2)3/h6-8,13,17-19,21H,4-5,9-12,14-16H2,1-3H3,(H,33,34,35,36)
• InChIKey: MONKQSCBVABHBE-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 53.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.70
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[difluoro-(1-propan-2-ylazetidin-3-yl)methyl]-2-fluorophenyl]methyl]-7-ethyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[[3-[difluoro-(1-propan-2-ylazetidin-3-yl)methyl]-2-fluorophenyl]methyl]-7-ethyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-4-amine (CID 164919095) is N-[[3-[difluoro-(1-propan-2-ylazetidin-3-yl)methyl]-2-fluorophenyl]methyl]-7-ethyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[[3-[difluoro-(1-propan-2-ylazetidin-3-yl)methyl]-2-fluorophenyl]methyl]-7-ethyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[[3-[difluoro-(1-propan-2-ylazetidin-3-yl)methyl]-2-fluorophenyl]methyl]-7-ethyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-4-amine is C=S1CCC(c2cc3c(NCc4cccc(C(F)(F)C5CN(C(C)C)C5)c4F)ncnc3nc2CC)CC1.

What is the InChIKey of N-[[3-[difluoro-(1-propan-2-ylazetidin-3-yl)methyl]-2-fluorophenyl]methyl]-7-ethyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is MONKQSCBVABHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5S/c1-5-25-22(19-9-11-38(4)12-10-19)13-23-27(34-17-35-28(23)36-25)33-14-20-7-6-8-24(26(20)30)29(31,32)21-15-37(16-21)18(2)3/h6-8,13,17-19,21H,4-5,9-12,14-16H2,1-3H3,(H,33,34,35,36).

What are the key properties of N-[[3-[difluoro-(1-propan-2-ylazetidin-3-yl)methyl]-2-fluorophenyl]methyl]-7-ethyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-4-amine?

N-[[3-[difluoro-(1-propan-2-ylazetidin-3-yl)methyl]-2-fluorophenyl]methyl]-7-ethyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 543.70 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[difluoro-(1-propan-2-ylazetidin-3-yl)methyl]-2-fluorophenyl]methyl]-7-ethyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164919095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).