1-[4-[2-(cyclopentylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane

C121H155N25O11S2 — CID 163870838

About 1-[4-[2-(cyclopentylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane

1-[4-[2-(cyclopentylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane (PubChem CID 163870838) has the molecular formula C121H155N25O11S2 and a molecular weight of 2199.87 g/mol. Its IUPAC name is 1-[4-[2-(cyclopentylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[2-(cyclopentylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
• PubChem CID: 163870838
• Molecular Formula: C121H155N25O11S2
• Molecular Weight: 2199.87 g/mol
• Exact Mass: 2198.18
• IUPAC Name: 1-[4-[2-(cyclopentylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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(OCC3CCCC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C(C)C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc4[nH]ncc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.S.S
• InChI: InChI=1S/C32H40N6O3.C30H36N6O3.C30H35N5O3.C28H36N8O2.CH4.2H2S/c1-4-30(40)35-14-16-36(17-15-35)31-27-11-13-37(29-19-25(39)18-23-8-5-6-10-26(23)29)20-28(27)33-32(34-31)41-21-24-9-7-12-38(24)22(2)3;1-3-28(38)34-13-15-35(16-14-34)29-25-10-12-36(27-18-23(37)17-21-7-4-5-9-24(21)27)19-26(25)31-30(32-29)39-20-22-8-6-11-33(22)2;1-2-28(37)33-13-15-34(16-14-33)29-25-11-12-35(27-18-23(36)17-22-9-5-6-10-24(22)27)19-26(25)31-30(32-29)38-20-21-7-3-4-8-21;1-4-25(37)34-12-14-35(15-13-34)27-21-9-11-36(26-19(2)7-8-23-22(26)16-29-32-23)17-24(21)30-28(31-27)38-18-20-6-5-10-33(20)3;;;/h4-6,8,10,18-19,22,24,39H,1,7,9,11-17,20-21H2,2-3H3;3-5,7,9,17-18,22,37H,1,6,8,10-16,19-20H2,2H3;2,5-6,9-10,17-18,21,36H,1,3-4,7-8,11-16,19-20H2;4,7-8,16,20H,1,5-6,9-15,17-18H2,2-3H3,(H,29,32);1H4;2*1H2/t24-;22-;;20-;;;/m00.0.../s1
• InChIKey: PKQMXICDDLYQMR-AXNHOPMISA-N
• XLogP: 14.89
• TPSA: 346.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2199.87
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(cyclopentylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[2-(cyclopentylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane (CID 163870838) is 1-[4-[2-(cyclopentylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[2-(cyclopentylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[2-(cyclopentylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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(OCC3CCCC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C(C)C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc4[nH]ncc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.S.S.

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

The InChIKey is PKQMXICDDLYQMR-AXNHOPMISA-N. The full InChI is InChI=1S/C32H40N6O3.C30H36N6O3.C30H35N5O3.C28H36N8O2.CH4.2H2S/c1-4-30(40)35-14-16-36(17-15-35)31-27-11-13-37(29-19-25(39)18-23-8-5-6-10-26(23)29)20-28(27)33-32(34-31)41-21-24-9-7-12-38(24)22(2)3;1-3-28(38)34-13-15-35(16-14-34)29-25-10-12-36(27-18-23(37)17-21-7-4-5-9-24(21)27)19-26(25)31-30(32-29)39-20-22-8-6-11-33(22)2;1-2-28(37)33-13-15-34(16-14-33)29-25-11-12-35(27-18-23(36)17-22-9-5-6-10-24(22)27)19-26(25)31-30(32-29)38-20-21-7-3-4-8-21;1-4-25(37)34-12-14-35(15-13-34)27-21-9-11-36(26-19(2)7-8-23-22(26)16-29-32-23)17-24(21)30-28(31-27)38-18-20-6-5-10-33(20)3;;;/h4-6,8,10,18-19,22,24,39H,1,7,9,11-17,20-21H2,2-3H3;3-5,7,9,17-18,22,37H,1,6,8,10-16,19-20H2,2H3;2,5-6,9-10,17-18,21,36H,1,3-4,7-8,11-16,19-20H2;4,7-8,16,20H,1,5-6,9-15,17-18H2,2-3H3,(H,29,32);1H4;2*1H2/t24-;22-;;20-;;;/m00.0.../s1.

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

1-[4-[2-(cyclopentylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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 2199.87 g/mol, XLogP of 14.89, 25 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(cyclopentylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;methane;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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 163870838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).