6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one

C100H105Cl3F3N19O7 — CID 161100388

About 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one

6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one (PubChem CID 161100388) has the molecular formula C100H105Cl3F3N19O7 and a molecular weight of 1848.42 g/mol. Its IUPAC name is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one
• PubChem CID: 161100388
• Molecular Formula: C100H105Cl3F3N19O7
• Molecular Weight: 1848.42 g/mol
• Exact Mass: 1845.75
• IUPAC Name: 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one
• SMILES: C=CC(=O)N1CC(C)N(C2=NC(=O)CN(c3c(C)ccnc3CCC)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C.C=CC(=O)N1CC(C)N(C2=NCC(=O)N(c3c(C)ccnc3CCC)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)nc(-c4ccoc4)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C
• InChI: InChI=1S/C36H37ClFN7O3.2C32H34ClFN6O2/c1-8-28(46)43-16-22(7)44(17-21(43)6)34-25-15-26(37)31(24-11-9-10-12-27(24)38)41-35(25)45(36(47)42-34)32-29(19(2)3)39-33(23-13-14-48-18-23)40-30(32)20(4)5;1-6-10-26-30(19(3)13-14-35-26)40-28(42)16-36-31(39-18-20(4)38(17-21(39)5)27(41)7-2)23-15-24(33)29(37-32(23)40)22-11-8-9-12-25(22)34;1-6-10-26-30(19(3)13-14-35-26)40-18-27(41)36-31(39-17-20(4)38(16-21(39)5)28(42)7-2)23-15-24(33)29(37-32(23)40)22-11-8-9-12-25(22)34/h8-15,18-22H,1,16-17H2,2-7H3;2*7-9,11-15,20-21H,2,6,10,16-18H2,1,3-5H3
• InChIKey: UIIMDJNTYMXWAI-UHFFFAOYSA-N
• XLogP: 18.61
• TPSA: 274.25 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1848.42
LogP ≤ 5	18.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one?

The IUPAC name of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one (CID 161100388) is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one.

What is the SMILES notation for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one?

The canonical SMILES for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one is C=CC(=O)N1CC(C)N(C2=NC(=O)CN(c3c(C)ccnc3CCC)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C.C=CC(=O)N1CC(C)N(C2=NCC(=O)N(c3c(C)ccnc3CCC)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)nc(-c4ccoc4)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C.

What is the InChIKey of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one?

The InChIKey is UIIMDJNTYMXWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClFN7O3.2C32H34ClFN6O2/c1-8-28(46)43-16-22(7)44(17-21(43)6)34-25-15-26(37)31(24-11-9-10-12-27(24)38)41-35(25)45(36(47)42-34)32-29(19(2)3)39-33(23-13-14-48-18-23)40-30(32)20(4)5;1-6-10-26-30(19(3)13-14-35-26)40-28(42)16-36-31(39-18-20(4)38(17-21(39)5)27(41)7-2)23-15-24(33)29(37-32(23)40)22-11-8-9-12-25(22)34;1-6-10-26-30(19(3)13-14-35-26)40-18-27(41)36-31(39-17-20(4)38(16-21(39)5)28(42)7-2)23-15-24(33)29(37-32(23)40)22-11-8-9-12-25(22)34/h8-15,18-22H,1,16-17H2,2-7H3;2*7-9,11-15,20-21H,2,6,10,16-18H2,1,3-5H3.

What are the key properties of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one?

6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one has a molecular weight of 1848.42 g/mol, XLogP of 18.61, 17 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-2H-pyrido[2,3-e][1,4]diazepin-3-one;7-chloro-5-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-8-(2-fluorophenyl)-1-(4-methyl-2-propyl-3-pyridinyl)-3H-pyrido[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 161100388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).