2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C34H37ClFN7O3 — CID 166818695

About 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166818695) has the molecular formula C34H37ClFN7O3 and a molecular weight of 646.17 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 166818695
• Molecular Formula: C34H37ClFN7O3
• Molecular Weight: 646.17 g/mol
• Exact Mass: 645.26
• IUPAC Name: 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC34CCN(C)C3COC4)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C34H37ClFN7O3/c1-3-29(44)43-16-15-42(17-23(43)9-12-37)32-24-10-13-41(27-6-4-5-22-7-8-25(36)31(35)30(22)27)18-26(24)38-33(39-32)46-21-34-11-14-40(2)28(34)19-45-20-34/h3-8,23,28H,1,9-11,13-21H2,2H3/t23-,28?,34?/m0/s1
• InChIKey: JQYRIZNJDTUHRV-UCEDRSMDSA-N
• XLogP: 4.20
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.17
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166818695) is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]-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-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC34CCN(C)C3COC4)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is JQYRIZNJDTUHRV-UCEDRSMDSA-N. The full InChI is InChI=1S/C34H37ClFN7O3/c1-3-29(44)43-16-15-42(17-23(43)9-12-37)32-24-10-13-41(27-6-4-5-22-7-8-25(36)31(35)30(22)27)18-26(24)38-33(39-32)46-21-34-11-14-40(2)28(34)19-45-20-34/h3-8,23,28H,1,9-11,13-21H2,2H3/t23-,28?,34?/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 646.17 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1-methyl-3,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-3a-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166818695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).