1-[4-[7-(2-fluoro-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-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-8-yl-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-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane

C91H117FN22O7S3 — CID 158725782

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

1-[4-[7-(2-fluoro-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-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-8-yl-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-(5-propan-2-yl-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 158725782) has the molecular formula C91H117FN22O7S3 and a molecular weight of 1746.28 g/mol. Its IUPAC name is 1-[4-[7-(2-fluoro-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-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-8-yl-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-(5-propan-2-yl-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: 1-[4-[7-(2-fluoro-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-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-8-yl-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-(5-propan-2-yl-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: 158725782
• Molecular Formula: C91H117FN22O7S3
• Molecular Weight: 1746.28 g/mol
• Exact Mass: 1744.86
• IUPAC Name: 1-[4-[7-(2-fluoro-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-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-8-yl-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-(5-propan-2-yl-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=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C(C)C)ccc4[nH]ncc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(F)c(O)cc4ccccc24)C3)CC1.S.S.S.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccnc24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C31H36N8O2.C30H35FN6O3.C30H40N8O2.3H2S/c1-4-28(40)39-17-16-38(19-24(39)18-32-2)30-25-12-15-37(27-11-5-8-22-9-6-13-33-29(22)27)20-26(25)34-31(35-30)41-21-23-10-7-14-36(23)3;1-3-26(39)35-13-15-36(16-14-35)29-23-10-12-37(28-22-9-5-4-7-20(22)17-25(38)27(28)31)18-24(23)32-30(33-29)40-19-21-8-6-11-34(21)2;1-5-27(39)36-13-15-37(16-14-36)29-23-10-12-38(28-22(20(2)3)8-9-25-24(28)17-31-34-25)18-26(23)32-30(33-29)40-19-21-7-6-11-35(21)4;;;/h4-6,8-9,11,13,23-24H,1,7,10,12,14-21H2,3H3;3-5,7,9,17,21,38H,1,6,8,10-16,18-19H2,2H3;5,8-9,17,20-21H,1,6-7,10-16,18-19H2,2-4H3,(H,31,34);3*1H2/t23-,24?;2*21-;;;/m000.../s1
• InChIKey: IKMDMDPNPSBECI-KPXVPWQMSA-N
• XLogP: 10.21
• TPSA: 261.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.28
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2-fluoro-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-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-8-yl-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-(5-propan-2-yl-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 1-[4-[7-(2-fluoro-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-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-8-yl-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-(5-propan-2-yl-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 158725782) is 1-[4-[7-(2-fluoro-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-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-8-yl-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-(5-propan-2-yl-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 1-[4-[7-(2-fluoro-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-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-8-yl-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-(5-propan-2-yl-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 1-[4-[7-(2-fluoro-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-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-8-yl-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-(5-propan-2-yl-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=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C(C)C)ccc4[nH]ncc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(F)c(O)cc4ccccc24)C3)CC1.S.S.S.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccnc24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[4-[7-(2-fluoro-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-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-8-yl-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-(5-propan-2-yl-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 IKMDMDPNPSBECI-KPXVPWQMSA-N. The full InChI is InChI=1S/C31H36N8O2.C30H35FN6O3.C30H40N8O2.3H2S/c1-4-28(40)39-17-16-38(19-24(39)18-32-2)30-25-12-15-37(27-11-5-8-22-9-6-13-33-29(22)27)20-26(25)34-31(35-30)41-21-23-10-7-14-36(23)3;1-3-26(39)35-13-15-36(16-14-35)29-23-10-12-37(28-22-9-5-4-7-20(22)17-25(38)27(28)31)18-24(23)32-30(33-29)40-19-21-8-6-11-34(21)2;1-5-27(39)36-13-15-37(16-14-36)29-23-10-12-38(28-22(20(2)3)8-9-25-24(28)17-31-34-25)18-26(23)32-30(33-29)40-19-21-7-6-11-35(21)4;;;/h4-6,8-9,11,13,23-24H,1,7,10,12,14-21H2,3H3;3-5,7,9,17,21,38H,1,6,8,10-16,18-19H2,2H3;5,8-9,17,20-21H,1,6-7,10-16,18-19H2,2-4H3,(H,31,34);3*1H2/t23-,24?;2*21-;;;/m000.../s1.

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

1-[4-[7-(2-fluoro-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-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-8-yl-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-(5-propan-2-yl-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 1746.28 g/mol, XLogP of 10.21, 20 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(2-fluoro-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-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-8-yl-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-(5-propan-2-yl-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 158725782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).