1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[5-(propan-2-ylamino)pentoxy]-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-[[(3R)-pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;sulfane

C93H115N19O8S — CID 165042282

About 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[5-(propan-2-ylamino)pentoxy]-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-[[(3R)-pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;sulfane

1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[5-(propan-2-ylamino)pentoxy]-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-[[(3R)-pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;sulfane (PubChem CID 165042282) has the molecular formula C93H115N19O8S and a molecular weight of 1659.13 g/mol. Its IUPAC name is 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[5-(propan-2-ylamino)pentoxy]-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-[[(3R)-pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;sulfane.

Molecular Properties

• Compound Name: 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[5-(propan-2-ylamino)pentoxy]-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-[[(3R)-pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;sulfane
• PubChem CID: 165042282
• Molecular Formula: C93H115N19O8S
• Molecular Weight: 1659.13 g/mol
• Exact Mass: 1657.89
• IUPAC Name: 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[5-(propan-2-ylamino)pentoxy]-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-[[(3R)-pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;sulfane
• SMILES: C=CC(=O)N1CCN(c2nc(OCCCCCNC(C)C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCNC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.S
• InChI: InChI=1S/C32H37N7O2.C32H42N6O3.C29H34N6O3.H2S/c1-3-30(40)39-19-18-38(20-24(39)13-15-33)31-27-14-17-37(29-12-6-9-23-8-4-5-11-26(23)29)21-28(27)34-32(35-31)41-22-25-10-7-16-36(25)2;1-4-30(40)36-15-17-37(18-16-36)31-27-12-14-38(29-21-25(39)20-24-10-6-7-11-26(24)29)22-28(27)34-32(35-31)41-19-9-5-8-13-33-23(2)3;1-2-27(37)33-11-13-34(14-12-33)28-24-8-10-35(26-16-22(36)15-21-5-3-4-6-23(21)26)18-25(24)31-29(32-28)38-19-20-7-9-30-17-20;/h3-6,8-9,11-12,24-25H,1,7,10,13-14,16-22H2,2H3;4,6-7,10-11,20-21,23,33,39H,1,5,8-9,12-19,22H2,2-3H3;2-6,15-16,20,30,36H,1,7-14,17-19H2;1H2/t24?,25-;;20-;/m0.1./s1
• InChIKey: OHYQDSJYOIMBNL-SONRAWJASA-N
• XLogP: 10.90
• TPSA: 276.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1659.13
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

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-(3-hydroxynaphthalen-1-yl)-2-[5-(propan-2-ylamino)pentoxy]-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-[[(3R)-pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;sulfane?

The IUPAC name of 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[5-(propan-2-ylamino)pentoxy]-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-[[(3R)-pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;sulfane (CID 165042282) is 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[5-(propan-2-ylamino)pentoxy]-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-[[(3R)-pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;sulfane.

What is the SMILES notation for 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[5-(propan-2-ylamino)pentoxy]-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-[[(3R)-pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;sulfane?

The canonical SMILES for 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[5-(propan-2-ylamino)pentoxy]-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-[[(3R)-pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;sulfane is C=CC(=O)N1CCN(c2nc(OCCCCCNC(C)C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCNC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.S.

What is the InChIKey of 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[5-(propan-2-ylamino)pentoxy]-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-[[(3R)-pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;sulfane?

The InChIKey is OHYQDSJYOIMBNL-SONRAWJASA-N. The full InChI is InChI=1S/C32H37N7O2.C32H42N6O3.C29H34N6O3.H2S/c1-3-30(40)39-19-18-38(20-24(39)13-15-33)31-27-14-17-37(29-12-6-9-23-8-4-5-11-26(23)29)21-28(27)34-32(35-31)41-22-25-10-7-16-36(25)2;1-4-30(40)36-15-17-37(18-16-36)31-27-12-14-38(29-21-25(39)20-24-10-6-7-11-26(24)29)22-28(27)34-32(35-31)41-19-9-5-8-13-33-23(2)3;1-2-27(37)33-11-13-34(14-12-33)28-24-8-10-35(26-16-22(36)15-21-5-3-4-6-23(21)26)18-25(24)31-29(32-28)38-19-20-7-9-30-17-20;/h3-6,8-9,11-12,24-25H,1,7,10,13-14,16-22H2,2H3;4,6-7,10-11,20-21,23,33,39H,1,5,8-9,12-19,22H2,2-3H3;2-6,15-16,20,30,36H,1,7-14,17-19H2;1H2/t24?,25-;;20-;/m0.1./s1.

What are the key properties of 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[5-(propan-2-ylamino)pentoxy]-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-[[(3R)-pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;sulfane?

1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[5-(propan-2-ylamino)pentoxy]-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-[[(3R)-pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;sulfane has a molecular weight of 1659.13 g/mol, XLogP of 10.90, 24 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[5-(propan-2-ylamino)pentoxy]-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-[[(3R)-pyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;sulfane is sourced from PubChem (CID 165042282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).