2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(3-piperidin-1-ylpropoxy)-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane

C93H120F3N23O8S2 — CID 159306831

About 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(3-piperidin-1-ylpropoxy)-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane

2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(3-piperidin-1-ylpropoxy)-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane (PubChem CID 159306831) has the molecular formula C93H120F3N23O8S2 and a molecular weight of 1809.26 g/mol. Its IUPAC name is 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(3-piperidin-1-ylpropoxy)-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane.

Molecular Properties

• Compound Name: 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(3-piperidin-1-ylpropoxy)-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
• PubChem CID: 159306831
• Molecular Formula: C93H120F3N23O8S2
• Molecular Weight: 1809.26 g/mol
• Exact Mass: 1807.91
• IUPAC Name: 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(3-piperidin-1-ylpropoxy)-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
• SMILES: C.C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2c(C(F)(F)F)ccc4[nH]ncc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c2CCN(c2c(C)ccc4[nH]ncc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1CC#N.S.S
• InChI: InChI=1S/C32H37N7O3.C30H37F3N8O2.C30H38N8O3.CH4.2H2S/c1-3-30(41)39-16-15-38(19-23(39)10-12-33)31-27-11-14-37(29-18-25(40)17-22-7-4-5-9-26(22)29)20-28(27)34-32(35-31)42-21-24-8-6-13-36(24)2;1-2-26(42)39-14-16-40(17-15-39)28-21-9-13-41(27-22-19-34-37-24(22)8-7-23(27)30(31,32)33)20-25(21)35-29(36-28)43-18-6-12-38-10-4-3-5-11-38;1-3-27(39)35-10-12-36(13-11-35)29-23-7-9-38(28-20(2)5-6-25-24(28)16-31-34-25)18-26(23)32-30(33-29)40-14-4-8-37-17-22-15-21(37)19-41-22;;;/h3-5,7,9,17-18,23-24,40H,1,6,8,10-11,13-16,19-21H2,2H3;2,7-8,19H,1,3-6,9-18,20H2,(H,34,37);3,5-6,16,21-22H,1,4,7-15,17-19H2,2H3,(H,31,34);1H4;2*1H2/t23?,24-;;21-,22-;;;/m0.0.../s1
• InChIKey: LCADMELSEAYENR-HHQKAKIVSA-N
• XLogP: 10.67
• TPSA: 305.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1809.26
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(3-piperidin-1-ylpropoxy)-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane?

The IUPAC name of 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(3-piperidin-1-ylpropoxy)-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane (CID 159306831) is 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(3-piperidin-1-ylpropoxy)-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane.

What is the SMILES notation for 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(3-piperidin-1-ylpropoxy)-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane?

The canonical SMILES for 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(3-piperidin-1-ylpropoxy)-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane is C.C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2c(C(F)(F)F)ccc4[nH]ncc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c2CCN(c2c(C)ccc4[nH]ncc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1CC#N.S.S.

What is the InChIKey of 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(3-piperidin-1-ylpropoxy)-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane?

The InChIKey is LCADMELSEAYENR-HHQKAKIVSA-N. The full InChI is InChI=1S/C32H37N7O3.C30H37F3N8O2.C30H38N8O3.CH4.2H2S/c1-3-30(41)39-16-15-38(19-23(39)10-12-33)31-27-11-14-37(29-18-25(40)17-22-7-4-5-9-26(22)29)20-28(27)34-32(35-31)42-21-24-8-6-13-36(24)2;1-2-26(42)39-14-16-40(17-15-39)28-21-9-13-41(27-22-19-34-37-24(22)8-7-23(27)30(31,32)33)20-25(21)35-29(36-28)43-18-6-12-38-10-4-3-5-11-38;1-3-27(39)35-10-12-36(13-11-35)29-23-7-9-38(28-20(2)5-6-25-24(28)16-31-34-25)18-26(23)32-30(33-29)40-14-4-8-37-17-22-15-21(37)19-41-22;;;/h3-5,7,9,17-18,23-24,40H,1,6,8,10-11,13-16,19-21H2,2H3;2,7-8,19H,1,3-6,9-18,20H2,(H,34,37);3,5-6,16,21-22H,1,4,7-15,17-19H2,2H3,(H,31,34);1H4;2*1H2/t23?,24-;;21-,22-;;;/m0.0.../s1.

What are the key properties of 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(3-piperidin-1-ylpropoxy)-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane?

2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(3-piperidin-1-ylpropoxy)-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane has a molecular weight of 1809.26 g/mol, XLogP of 10.67, 23 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(3-piperidin-1-ylpropoxy)-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane is sourced from PubChem (CID 159306831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).