1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-(ethylamino)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

C23H23F3N6 — CID 164919196

About 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-(ethylamino)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-(ethylamino)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 164919196) has the molecular formula C23H23F3N6 and a molecular weight of 440.47 g/mol. Its IUPAC name is 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-(ethylamino)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-(ethylamino)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• PubChem CID: 164919196
• Molecular Formula: C23H23F3N6
• Molecular Weight: 440.47 g/mol
• Exact Mass: 440.19
• IUPAC Name: 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-(ethylamino)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• SMILES: CCNc1nc(NCc2cccc(C(F)F)c2F)c2cc(C3(C#N)CC3)c(CC)nc2n1
• InChI: InChI=1S/C23H23F3N6/c1-3-17-16(23(12-27)8-9-23)10-15-20(31-22(28-4-2)32-21(15)30-17)29-11-13-6-5-7-14(18(13)24)19(25)26/h5-7,10,19H,3-4,8-9,11H2,1-2H3,(H2,28,29,30,31,32)
• InChIKey: KWQFKCKHAFCFJA-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 86.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.47
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-(ethylamino)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-(ethylamino)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 164919196) is 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-(ethylamino)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-(ethylamino)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-(ethylamino)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is CCNc1nc(NCc2cccc(C(F)F)c2F)c2cc(C3(C#N)CC3)c(CC)nc2n1.

What is the InChIKey of 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-(ethylamino)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The InChIKey is KWQFKCKHAFCFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6/c1-3-17-16(23(12-27)8-9-23)10-15-20(31-22(28-4-2)32-21(15)30-17)29-11-13-6-5-7-14(18(13)24)19(25)26/h5-7,10,19H,3-4,8-9,11H2,1-2H3,(H2,28,29,30,31,32).

What are the key properties of 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-(ethylamino)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-(ethylamino)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 440.47 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-(ethylamino)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164919196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).