1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane

C86H117F3N20O6S2 — CID 160754532

About 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane

1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane (PubChem CID 160754532) has the molecular formula C86H117F3N20O6S2 and a molecular weight of 1648.14 g/mol. Its IUPAC name is 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane.

Molecular Properties

• Compound Name: 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
• PubChem CID: 160754532
• Molecular Formula: C86H117F3N20O6S2
• Molecular Weight: 1648.14 g/mol
• Exact Mass: 1646.89
• IUPAC Name: 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
• SMILES: C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2c(C)ccc4[nH]ncc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccccc2C(C)C)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CC1.S.S
• InChI: InChI=1S/C30H40N8O2.C29H40N6O2.C27H33F3N6O2.2H2S/c1-3-27(39)36-15-17-37(18-16-36)29-23-10-14-38(28-22(2)8-9-25-24(28)20-31-34-25)21-26(23)32-30(33-29)40-19-7-13-35-11-5-4-6-12-35;1-5-27(36)33-15-17-34(18-16-33)28-24-12-14-35(26-11-7-6-10-23(26)21(2)3)19-25(24)30-29(31-28)37-20-22-9-8-13-32(22)4;1-3-24(37)34-13-15-35(16-14-34)25-20-10-12-36(23-9-5-4-8-21(23)27(28,29)30)17-22(20)31-26(32-25)38-18-19-7-6-11-33(19)2;;/h3,8-9,20H,1,4-7,10-19,21H2,2H3,(H,31,34);5-7,10-11,21-22H,1,8-9,12-20H2,2-4H3;3-5,8-9,19H,1,6-7,10-18H2,2H3;2*1H2/t;22-;19-;;/m.00../s1
• InChIKey: RXGJJRMDAAVOEJ-ACCJODPISA-N
• XLogP: 10.38
• TPSA: 223.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1648.14
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

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 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane?

The IUPAC name of 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane (CID 160754532) is 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-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 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane?

The canonical SMILES for 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane is C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2c(C)ccc4[nH]ncc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccccc2C(C)C)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CC1.S.S.

What is the InChIKey of 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane?

The InChIKey is RXGJJRMDAAVOEJ-ACCJODPISA-N. The full InChI is InChI=1S/C30H40N8O2.C29H40N6O2.C27H33F3N6O2.2H2S/c1-3-27(39)36-15-17-37(18-16-36)29-23-10-14-38(28-22(2)8-9-25-24(28)20-31-34-25)21-26(23)32-30(33-29)40-19-7-13-35-11-5-4-6-12-35;1-5-27(36)33-15-17-34(18-16-33)28-24-12-14-35(26-11-7-6-10-23(26)21(2)3)19-25(24)30-29(31-28)37-20-22-9-8-13-32(22)4;1-3-24(37)34-13-15-35(16-14-34)25-20-10-12-36(23-9-5-4-8-21(23)27(28,29)30)17-22(20)31-26(32-25)38-18-19-7-6-11-33(19)2;;/h3,8-9,20H,1,4-7,10-19,21H2,2H3,(H,31,34);5-7,10-11,21-22H,1,8-9,12-20H2,2-4H3;3-5,8-9,19H,1,6-7,10-18H2,2H3;2*1H2/t;22-;19-;;/m.00../s1.

What are the key properties of 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane?

1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-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 1648.14 g/mol, XLogP of 10.38, 21 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-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 160754532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).