2-[4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C36H43N7O4 — CID 175271528

About 2-[4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 175271528) has the molecular formula C36H43N7O4 and a molecular weight of 637.79 g/mol. Its IUPAC name is 2-[4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 175271528
• Molecular Formula: C36H43N7O4
• Molecular Weight: 637.79 g/mol
• Exact Mass: 637.34
• IUPAC Name: 2-[4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC3(C4CCCN4C)CC3)nc3c2CCN(c2cc(OCOC)cc4ccccc24)C3)CC1CC#N
• InChI: InChI=1S/C36H43N7O4/c1-4-33(44)43-19-18-42(22-26(43)11-15-37)34-29-12-17-41(31-21-27(46-24-45-3)20-25-8-5-6-9-28(25)31)23-30(29)38-35(39-34)47-36(13-14-36)32-10-7-16-40(32)2/h4-6,8-9,20-21,26,32H,1,7,10-14,16-19,22-24H2,2-3H3
• InChIKey: QQPMWSDOFKBCFT-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 107.29 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.79
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 175271528) is 2-[4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC3(C4CCCN4C)CC3)nc3c2CCN(c2cc(OCOC)cc4ccccc24)C3)CC1CC#N.

What is the InChIKey of 2-[4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is QQPMWSDOFKBCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O4/c1-4-33(44)43-19-18-42(22-26(43)11-15-37)34-29-12-17-41(31-21-27(46-24-45-3)20-25-8-5-6-9-28(25)31)23-30(29)38-35(39-34)47-36(13-14-36)32-10-7-16-40(32)2/h4-6,8-9,20-21,26,32H,1,7,10-14,16-19,22-24H2,2-3H3.

What are the key properties of 2-[4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 637.79 g/mol, XLogP of 4.30, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 175271528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).