2-[4-[2-[[(2S)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C58H67F5N14O4 — CID 146478474

About 2-[4-[2-[[(2S)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[2-[[(2S)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 146478474) has the molecular formula C58H67F5N14O4 and a molecular weight of 1119.26 g/mol. Its IUPAC name is 2-[4-[2-[[(2S)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2S)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 146478474
• Molecular Formula: C58H67F5N14O4
• Molecular Weight: 1119.26 g/mol
• Exact Mass: 1118.54
• IUPAC Name: 2-[4-[2-[[(2S)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(c4ccc(C(F)(F)F)c(N5CCc6c(nc(OC[C@@H]7CCCN7C)nc6N6CCN(C(=O)C=C)C(CC#N)C6)C5)c4F)CN3C)nc3c2CCN(c2cccc(F)c2C)C3)CC1CC#N
• InChI: InChI=1S/C58H67F5N14O4/c1-6-50(78)76-26-24-74(30-38(76)15-19-64)54-43-17-22-72(49-12-8-11-46(59)36(49)3)32-47(43)66-57(69-54)81-35-41-28-37(29-71(41)5)42-13-14-45(58(61,62)63)53(52(42)60)73-23-18-44-48(33-73)67-56(80-34-40-10-9-21-70(40)4)68-55(44)75-25-27-77(51(79)7-2)39(31-75)16-20-65/h6-8,11-14,37-41H,1-2,9-10,15-18,21-35H2,3-5H3/t37?,38?,39?,40-,41-/m0/s1
• InChIKey: GFDNUVBLCGWAMJ-UOKFUGOKSA-N
• XLogP: 6.57
• TPSA: 177.66 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.26
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2S)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[2-[[(2S)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 146478474) is 2-[4-[2-[[(2S)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(3-fluoro-2-methylphenyl)-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-[2-[[(2S)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[2-[[(2S)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(c4ccc(C(F)(F)F)c(N5CCc6c(nc(OC[C@@H]7CCCN7C)nc6N6CCN(C(=O)C=C)C(CC#N)C6)C5)c4F)CN3C)nc3c2CCN(c2cccc(F)c2C)C3)CC1CC#N.

What is the InChIKey of 2-[4-[2-[[(2S)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is GFDNUVBLCGWAMJ-UOKFUGOKSA-N. The full InChI is InChI=1S/C58H67F5N14O4/c1-6-50(78)76-26-24-74(30-38(76)15-19-64)54-43-17-22-72(49-12-8-11-46(59)36(49)3)32-47(43)66-57(69-54)81-35-41-28-37(29-71(41)5)42-13-14-45(58(61,62)63)53(52(42)60)73-23-18-44-48(33-73)67-56(80-34-40-10-9-21-70(40)4)68-55(44)75-25-27-77(51(79)7-2)39(31-75)16-20-65/h6-8,11-14,37-41H,1-2,9-10,15-18,21-35H2,3-5H3/t37?,38?,39?,40-,41-/m0/s1.

What are the key properties of 2-[4-[2-[[(2S)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[2-[[(2S)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 1119.26 g/mol, XLogP of 6.57, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2S)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(3-fluoro-2-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 146478474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).