1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide

C31H38N8O2 — CID 156693192

About 1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide

1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide (PubChem CID 156693192) has the molecular formula C31H38N8O2 and a molecular weight of 554.70 g/mol. Its IUPAC name is 1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide
• PubChem CID: 156693192
• Molecular Formula: C31H38N8O2
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.31
• IUPAC Name: 1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide
• SMILES: CN(C)CCNC(=O)C1(Oc2nc3c(c(N4CCN[C@@H](CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)CC1
• InChI: InChI=1S/C31H38N8O2/c1-37(2)18-15-34-29(40)31(12-13-31)41-30-35-26-21-38(27-9-5-7-22-6-3-4-8-24(22)27)17-11-25(26)28(36-30)39-19-16-33-23(20-39)10-14-32/h3-9,23,33H,10-13,15-21H2,1-2H3,(H,34,40)/t23-/m0/s1
• InChIKey: GYKGOHCLJAFJST-QHCPKHFHSA-N
• XLogP: 2.47
• TPSA: 109.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide (CID 156693192) is 1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide is CN(C)CCNC(=O)C1(Oc2nc3c(c(N4CCN[C@@H](CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)CC1.

What is the InChIKey of 1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide?

The InChIKey is GYKGOHCLJAFJST-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H38N8O2/c1-37(2)18-15-34-29(40)31(12-13-31)41-30-35-26-21-38(27-9-5-7-22-6-3-4-8-24(22)27)17-11-25(26)28(36-30)39-19-16-33-23(20-39)10-14-32/h3-9,23,33H,10-13,15-21H2,1-2H3,(H,34,40)/t23-/m0/s1.

What are the key properties of 1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide?

1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide has a molecular weight of 554.70 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 156693192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).