4-[5-cyclopropyl-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;methane;sulfane

C28H39F3N8S — CID 159496839

About 4-[5-cyclopropyl-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;methane;sulfane

4-[5-cyclopropyl-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;methane;sulfane (PubChem CID 159496839) has the molecular formula C28H39F3N8S and a molecular weight of 576.74 g/mol. Its IUPAC name is 4-[5-cyclopropyl-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;methane;sulfane.

Molecular Properties

• Compound Name: 4-[5-cyclopropyl-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;methane;sulfane
• PubChem CID: 159496839
• Molecular Formula: C28H39F3N8S
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.30
• IUPAC Name: 4-[5-cyclopropyl-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;methane;sulfane
• SMILES: C.C[C@H]1CN(c2nc(-c3ccnc(NC4CCN(CC(F)(F)F)CC4)c3)nc3cncc(C4CC4)c23)CCN1.S
• InChI: InChI=1S/C27H33F3N8.CH4.H2S/c1-17-15-38(11-8-32-17)26-24-21(18-2-3-18)13-31-14-22(24)35-25(36-26)19-4-7-33-23(12-19)34-20-5-9-37(10-6-20)16-27(28,29)30;;/h4,7,12-14,17-18,20,32H,2-3,5-6,8-11,15-16H2,1H3,(H,33,34);1H4;1H2/t17-;;/m0../s1
• InChIKey: LYWSZIDJLBHIAA-RMRYJAPISA-N
• XLogP: 4.95
• TPSA: 82.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropyl-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;methane;sulfane?

The IUPAC name of 4-[5-cyclopropyl-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;methane;sulfane (CID 159496839) is 4-[5-cyclopropyl-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;methane;sulfane.

What is the SMILES notation for 4-[5-cyclopropyl-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;methane;sulfane?

The canonical SMILES for 4-[5-cyclopropyl-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;methane;sulfane is C.C[C@H]1CN(c2nc(-c3ccnc(NC4CCN(CC(F)(F)F)CC4)c3)nc3cncc(C4CC4)c23)CCN1.S.

What is the InChIKey of 4-[5-cyclopropyl-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;methane;sulfane?

The InChIKey is LYWSZIDJLBHIAA-RMRYJAPISA-N. The full InChI is InChI=1S/C27H33F3N8.CH4.H2S/c1-17-15-38(11-8-32-17)26-24-21(18-2-3-18)13-31-14-22(24)35-25(36-26)19-4-7-33-23(12-19)34-20-5-9-37(10-6-20)16-27(28,29)30;;/h4,7,12-14,17-18,20,32H,2-3,5-6,8-11,15-16H2,1H3,(H,33,34);1H4;1H2/t17-;;/m0../s1.

What are the key properties of 4-[5-cyclopropyl-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;methane;sulfane?

4-[5-cyclopropyl-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;methane;sulfane has a molecular weight of 576.74 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-cyclopropyl-4-[(3S)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;methane;sulfane is sourced from PubChem (CID 159496839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).