but-2-ynoic acid;2-[1-but-2-ynoyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile

C67H77N13O5 — CID 159172932

About but-2-ynoic acid;2-[1-but-2-ynoyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile

but-2-ynoic acid;2-[1-but-2-ynoyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile (PubChem CID 159172932) has the molecular formula C67H77N13O5 and a molecular weight of 1144.44 g/mol. Its IUPAC name is but-2-ynoic acid;2-[1-but-2-ynoyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: but-2-ynoic acid;2-[1-but-2-ynoyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile
• PubChem CID: 159172932
• Molecular Formula: C67H77N13O5
• Molecular Weight: 1144.44 g/mol
• Exact Mass: 1143.62
• IUPAC Name: but-2-ynoic acid;2-[1-but-2-ynoyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile
• SMILES: CC#CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N.CC#CC(=O)O.CN1CCC[C@H]1COc1nc2c(c(N3CCCC(CC#N)C3)n1)CCN(c1cccc3ccccc13)C2
• InChI: InChI=1S/C33H37N7O2.C30H36N6O.C4H4O2/c1-3-8-31(41)40-20-19-39(21-25(40)14-16-34)32-28-15-18-38(30-13-6-10-24-9-4-5-12-27(24)30)22-29(28)35-33(36-32)42-23-26-11-7-17-37(26)2;1-34-16-6-10-24(34)21-37-30-32-27-20-35(28-12-4-9-23-8-2-3-11-25(23)28)18-14-26(27)29(33-30)36-17-5-7-22(19-36)13-15-31;1-2-3-4(5)6/h4-6,9-10,12-13,25-26H,7,11,14-15,17-23H2,1-2H3;2-4,8-9,11-12,22,24H,5-7,10,13-14,16-21H2,1H3;1H3,(H,5,6)/t25?,26-;22?,24-;/m00./s1
• InChIKey: KLXMTLICVFJYLQ-QDOUNCRKSA-N
• XLogP: 8.51
• TPSA: 194.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.44
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of but-2-ynoic acid;2-[1-but-2-ynoyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile (CID 159172932) is but-2-ynoic acid;2-[1-but-2-ynoyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile.

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

The canonical SMILES for but-2-ynoic acid;2-[1-but-2-ynoyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile is CC#CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N.CC#CC(=O)O.CN1CCC[C@H]1COc1nc2c(c(N3CCCC(CC#N)C3)n1)CCN(c1cccc3ccccc13)C2.

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

The InChIKey is KLXMTLICVFJYLQ-QDOUNCRKSA-N. The full InChI is InChI=1S/C33H37N7O2.C30H36N6O.C4H4O2/c1-3-8-31(41)40-20-19-39(21-25(40)14-16-34)32-28-15-18-38(30-13-6-10-24-9-4-5-12-27(24)30)22-29(28)35-33(36-32)42-23-26-11-7-17-37(26)2;1-34-16-6-10-24(34)21-37-30-32-27-20-35(28-12-4-9-23-8-2-3-11-25(23)28)18-14-26(27)29(33-30)36-17-5-7-22(19-36)13-15-31;1-2-3-4(5)6/h4-6,9-10,12-13,25-26H,7,11,14-15,17-23H2,1-2H3;2-4,8-9,11-12,22,24H,5-7,10,13-14,16-21H2,1H3;1H3,(H,5,6)/t25?,26-;22?,24-;/m00./s1.

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

but-2-ynoic acid;2-[1-but-2-ynoyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile has a molecular weight of 1144.44 g/mol, XLogP of 8.51, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-ynoic acid;2-[1-but-2-ynoyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile is sourced from PubChem (CID 159172932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).