2-[(3S)-1-[2-[2-(dimethylamino)ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile

C29H36N6O — CID 157186733

About 2-[(3S)-1-[2-[2-(dimethylamino)ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile

2-[(3S)-1-[2-[2-(dimethylamino)ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile (PubChem CID 157186733) has the molecular formula C29H36N6O and a molecular weight of 484.65 g/mol. Its IUPAC name is 2-[(3S)-1-[2-[2-(dimethylamino)ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(3S)-1-[2-[2-(dimethylamino)ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile
• PubChem CID: 157186733
• Molecular Formula: C29H36N6O
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.30
• IUPAC Name: 2-[(3S)-1-[2-[2-(dimethylamino)ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile
• SMILES: Cc1cc(N2CCc3c(nc(OCCN(C)C)nc3N3CCC[C@@H](CC#N)C3)C2)c2ccccc2c1
• InChI: InChI=1S/C29H36N6O/c1-21-17-23-8-4-5-9-24(23)27(18-21)34-14-11-25-26(20-34)31-29(36-16-15-33(2)3)32-28(25)35-13-6-7-22(19-35)10-12-30/h4-5,8-9,17-18,22H,6-7,10-11,13-16,19-20H2,1-3H3/t22-/m0/s1
• InChIKey: XGXBBHSTZMWBIA-QFIPXVFZSA-N
• XLogP: 4.57
• TPSA: 68.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-[2-(dimethylamino)ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile?

The IUPAC name of 2-[(3S)-1-[2-[2-(dimethylamino)ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile (CID 157186733) is 2-[(3S)-1-[2-[2-(dimethylamino)ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[(3S)-1-[2-[2-(dimethylamino)ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile?

The canonical SMILES for 2-[(3S)-1-[2-[2-(dimethylamino)ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile is Cc1cc(N2CCc3c(nc(OCCN(C)C)nc3N3CCC[C@@H](CC#N)C3)C2)c2ccccc2c1.

What is the InChIKey of 2-[(3S)-1-[2-[2-(dimethylamino)ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile?

The InChIKey is XGXBBHSTZMWBIA-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H36N6O/c1-21-17-23-8-4-5-9-24(23)27(18-21)34-14-11-25-26(20-34)31-29(36-16-15-33(2)3)32-28(25)35-13-6-7-22(19-35)10-12-30/h4-5,8-9,17-18,22H,6-7,10-11,13-16,19-20H2,1-3H3/t22-/m0/s1.

What are the key properties of 2-[(3S)-1-[2-[2-(dimethylamino)ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile?

2-[(3S)-1-[2-[2-(dimethylamino)ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile has a molecular weight of 484.65 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[2-[2-(dimethylamino)ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile is sourced from PubChem (CID 157186733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).