7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one

C99H95F6N21O10S2 — CID 159612676

About 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one

7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one (PubChem CID 159612676) has the molecular formula C99H95F6N21O10S2 and a molecular weight of 1917.11 g/mol. Its IUPAC name is 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one.

Molecular Properties

• Compound Name: 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one
• PubChem CID: 159612676
• Molecular Formula: C99H95F6N21O10S2
• Molecular Weight: 1917.11 g/mol
• Exact Mass: 1915.69
• IUPAC Name: 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one
• SMILES: C[C@@H]1CN(c2ccc3cc(-c4nc(C(F)(F)F)cs4)c(=O)oc3c2)CCN1.C[C@H]1CN(c2ccc3cc(-c4nc(C(F)(F)F)cs4)c(=O)oc3c2)CCN1.Cc1cnc2nc(-c3cc4ccc(N5CCN(C)CC5)cc4oc3=O)cn2c1.Cc1cnc2nc(-c3cc4ccc(N5CCNCC5)cc4oc3=O)cn2c1.Cc1cnc2nc(-c3cc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4oc3=O)cn2c1
• InChI: InChI=1S/C22H23N5O2.C21H21N5O2.C20H19N5O2.2C18H16F3N3O2S/c1-13-8-23-22-25-19(12-27(22)9-13)18-6-16-4-5-17(7-20(16)29-21(18)28)26-10-14(2)24-15(3)11-26;1-14-11-22-21-23-18(13-26(21)12-14)17-9-15-3-4-16(10-19(15)28-20(17)27)25-7-5-24(2)6-8-25;1-13-10-22-20-23-17(12-25(20)11-13)16-8-14-2-3-15(9-18(14)27-19(16)26)24-6-4-21-5-7-24;2*1-10-8-24(5-4-22-10)12-3-2-11-6-13(17(25)26-14(11)7-12)16-23-15(9-27-16)18(19,20)21/h4-9,12,14-15,24H,10-11H2,1-3H3;3-4,9-13H,5-8H2,1-2H3;2-3,8-12,21H,4-7H2,1H3;2*2-3,6-7,9-10,22H,4-5,8H2,1H3/t14-,15+;;;2*10-/m...10/s1
• InChIKey: MMWYBJTWIIEINP-QFHASRLZSA-N
• XLogP: 15.25
• TPSA: 334.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 10
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1917.11
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one?

The IUPAC name of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one (CID 159612676) is 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one.

What is the SMILES notation for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one?

The canonical SMILES for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one is C[C@@H]1CN(c2ccc3cc(-c4nc(C(F)(F)F)cs4)c(=O)oc3c2)CCN1.C[C@H]1CN(c2ccc3cc(-c4nc(C(F)(F)F)cs4)c(=O)oc3c2)CCN1.Cc1cnc2nc(-c3cc4ccc(N5CCN(C)CC5)cc4oc3=O)cn2c1.Cc1cnc2nc(-c3cc4ccc(N5CCNCC5)cc4oc3=O)cn2c1.Cc1cnc2nc(-c3cc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4oc3=O)cn2c1.

What is the InChIKey of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one?

The InChIKey is MMWYBJTWIIEINP-QFHASRLZSA-N. The full InChI is InChI=1S/C22H23N5O2.C21H21N5O2.C20H19N5O2.2C18H16F3N3O2S/c1-13-8-23-22-25-19(12-27(22)9-13)18-6-16-4-5-17(7-20(16)29-21(18)28)26-10-14(2)24-15(3)11-26;1-14-11-22-21-23-18(13-26(21)12-14)17-9-15-3-4-16(10-19(15)28-20(17)27)25-7-5-24(2)6-8-25;1-13-10-22-20-23-17(12-25(20)11-13)16-8-14-2-3-15(9-18(14)27-19(16)26)24-6-4-21-5-7-24;2*1-10-8-24(5-4-22-10)12-3-2-11-6-13(17(25)26-14(11)7-12)16-23-15(9-27-16)18(19,20)21/h4-9,12,14-15,24H,10-11H2,1-3H3;3-4,9-13H,5-8H2,1-2H3;2-3,8-12,21H,4-7H2,1H3;2*2-3,6-7,9-10,22H,4-5,8H2,1H3/t14-,15+;;;2*10-/m...10/s1.

What are the key properties of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one?

7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one has a molecular weight of 1917.11 g/mol, XLogP of 15.25, 10 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)-7-piperazin-1-ylchromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one;7-[(3R)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one is sourced from PubChem (CID 159612676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).