4-[[2-(4-cyanoanilino)-6-[2-(4,4-difluoropiperidin-1-yl)acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile

C30H29F2N7O2 — CID 154699383

About 4-[[2-(4-cyanoanilino)-6-[2-(4,4-difluoropiperidin-1-yl)acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile

4-[[2-(4-cyanoanilino)-6-[2-(4,4-difluoropiperidin-1-yl)acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile (PubChem CID 154699383) has the molecular formula C30H29F2N7O2 and a molecular weight of 557.61 g/mol. Its IUPAC name is 4-[[2-(4-cyanoanilino)-6-[2-(4,4-difluoropiperidin-1-yl)acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile.

Molecular Properties

• Compound Name: 4-[[2-(4-cyanoanilino)-6-[2-(4,4-difluoropiperidin-1-yl)acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
• PubChem CID: 154699383
• Molecular Formula: C30H29F2N7O2
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.24
• IUPAC Name: 4-[[2-(4-cyanoanilino)-6-[2-(4,4-difluoropiperidin-1-yl)acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
• SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(C(=O)CN1CCC(F)(F)CC1)CC2
• InChI: InChI=1S/C30H29F2N7O2/c1-19-13-22(16-34)14-20(2)27(19)41-28-24-17-39(26(40)18-38-11-8-30(31,32)9-12-38)10-7-25(24)36-29(37-28)35-23-5-3-21(15-33)4-6-23/h3-6,13-14H,7-12,17-18H2,1-2H3,(H,35,36,37)
• InChIKey: NPGVJPJSWMEMHL-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 118.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-cyanoanilino)-6-[2-(4,4-difluoropiperidin-1-yl)acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile?

The IUPAC name of 4-[[2-(4-cyanoanilino)-6-[2-(4,4-difluoropiperidin-1-yl)acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile (CID 154699383) is 4-[[2-(4-cyanoanilino)-6-[2-(4,4-difluoropiperidin-1-yl)acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile.

What is the SMILES notation for 4-[[2-(4-cyanoanilino)-6-[2-(4,4-difluoropiperidin-1-yl)acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile?

The canonical SMILES for 4-[[2-(4-cyanoanilino)-6-[2-(4,4-difluoropiperidin-1-yl)acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(C(=O)CN1CCC(F)(F)CC1)CC2.

What is the InChIKey of 4-[[2-(4-cyanoanilino)-6-[2-(4,4-difluoropiperidin-1-yl)acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile?

The InChIKey is NPGVJPJSWMEMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O2/c1-19-13-22(16-34)14-20(2)27(19)41-28-24-17-39(26(40)18-38-11-8-30(31,32)9-12-38)10-7-25(24)36-29(37-28)35-23-5-3-21(15-33)4-6-23/h3-6,13-14H,7-12,17-18H2,1-2H3,(H,35,36,37).

What are the key properties of 4-[[2-(4-cyanoanilino)-6-[2-(4,4-difluoropiperidin-1-yl)acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile?

4-[[2-(4-cyanoanilino)-6-[2-(4,4-difluoropiperidin-1-yl)acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile has a molecular weight of 557.61 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-cyanoanilino)-6-[2-(4,4-difluoropiperidin-1-yl)acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 154699383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).