2-[(2S)-4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(4-hydroxybut-2-ynoyl)piperazin-2-yl]acetonitrile

C34H39N7O3 — CID 146478410

About 2-[(2S)-4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(4-hydroxybut-2-ynoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(4-hydroxybut-2-ynoyl)piperazin-2-yl]acetonitrile (PubChem CID 146478410) has the molecular formula C34H39N7O3 and a molecular weight of 593.73 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(4-hydroxybut-2-ynoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(4-hydroxybut-2-ynoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 146478410
• Molecular Formula: C34H39N7O3
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.31
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(4-hydroxybut-2-ynoyl)piperazin-2-yl]acetonitrile
• SMILES: CN1CCC[C@@]1(C)COc1nc2c(c(N3CCN(C(=O)C#CCO)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccccc13)C2
• InChI: InChI=1S/C34H39N7O3/c1-34(15-7-17-38(34)2)24-44-33-36-29-23-39(30-11-5-9-25-8-3-4-10-27(25)30)18-14-28(29)32(37-33)40-19-20-41(26(22-40)13-16-35)31(43)12-6-21-42/h3-5,8-11,26,42H,7,13-15,17-24H2,1-2H3/t26-,34-/m0/s1
• InChIKey: WDKIMUVZBONRBD-JKFCTSDTSA-N
• XLogP: 2.98
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(4-hydroxybut-2-ynoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(4-hydroxybut-2-ynoyl)piperazin-2-yl]acetonitrile (CID 146478410) is 2-[(2S)-4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(4-hydroxybut-2-ynoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(4-hydroxybut-2-ynoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(4-hydroxybut-2-ynoyl)piperazin-2-yl]acetonitrile is CN1CCC[C@@]1(C)COc1nc2c(c(N3CCN(C(=O)C#CCO)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccccc13)C2.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(4-hydroxybut-2-ynoyl)piperazin-2-yl]acetonitrile?

The InChIKey is WDKIMUVZBONRBD-JKFCTSDTSA-N. The full InChI is InChI=1S/C34H39N7O3/c1-34(15-7-17-38(34)2)24-44-33-36-29-23-39(30-11-5-9-25-8-3-4-10-27(25)30)18-14-28(29)32(37-33)40-19-20-41(26(22-40)13-16-35)31(43)12-6-21-42/h3-5,8-11,26,42H,7,13-15,17-24H2,1-2H3/t26-,34-/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(4-hydroxybut-2-ynoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(4-hydroxybut-2-ynoyl)piperazin-2-yl]acetonitrile has a molecular weight of 593.73 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(4-hydroxybut-2-ynoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146478410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).