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

C29H31N7O2 — CID 175331762

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

4-[[6-(2-amino-4-methylpentanoyl)-2-(4-cyanoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile (PubChem CID 175331762) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-[[6-(2-amino-4-methylpentanoyl)-2-(4-cyanoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile.

Molecular Properties

• Compound Name: 4-[[6-(2-amino-4-methylpentanoyl)-2-(4-cyanoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
• PubChem CID: 175331762
• Molecular Formula: C29H31N7O2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.25
• IUPAC Name: 4-[[6-(2-amino-4-methylpentanoyl)-2-(4-cyanoanilino)-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)C(N)CC(C)C)CC2
• InChI: InChI=1S/C29H31N7O2/c1-17(2)11-24(32)28(37)36-10-9-25-23(16-36)27(38-26-18(3)12-21(15-31)13-19(26)4)35-29(34-25)33-22-7-5-20(14-30)6-8-22/h5-8,12-13,17,24H,9-11,16,32H2,1-4H3,(H,33,34,35)
• InChIKey: XCVICSPLBTUTBW-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 140.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[6-(2-amino-4-methylpentanoyl)-2-(4-cyanoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile (CID 175331762) is 4-[[6-(2-amino-4-methylpentanoyl)-2-(4-cyanoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile.

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

The canonical SMILES for 4-[[6-(2-amino-4-methylpentanoyl)-2-(4-cyanoanilino)-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)C(N)CC(C)C)CC2.

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

The InChIKey is XCVICSPLBTUTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-17(2)11-24(32)28(37)36-10-9-25-23(16-36)27(38-26-18(3)12-21(15-31)13-19(26)4)35-29(34-25)33-22-7-5-20(14-30)6-8-22/h5-8,12-13,17,24H,9-11,16,32H2,1-4H3,(H,33,34,35).

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

4-[[6-(2-amino-4-methylpentanoyl)-2-(4-cyanoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile has a molecular weight of 509.61 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(2-amino-4-methylpentanoyl)-2-(4-cyanoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 175331762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).