1-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C114H123Cl4F4N23O4 — CID 158027376

About 1-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 158027376) has the molecular formula C114H123Cl4F4N23O4 and a molecular weight of 2097.20 g/mol. Its IUPAC name is 1-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158027376
• Molecular Formula: C114H123Cl4F4N23O4
• Molecular Weight: 2097.20 g/mol
• Exact Mass: 2093.88
• IUPAC Name: 1-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(C)N(C2=NCNc3nc(-c4ccccc4F)c(Cl)cc32)CC1C.C=CC(=O)N1CCN(C2=NCN(c3c(C(C)C)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C(C)C1.C=CC(=O)N1CCN(C2=NCN(c3c(C)cccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C(C)C1.C=CC(=O)N1CCN(C2=NCN(c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C(C)C1
• InChI: InChI=1S/C31H35ClFN7O.C31H33ClFN5O.C30H32ClFN6O.C22H23ClFN5O/c1-7-25(41)38-12-13-39(20(6)15-38)30-22-14-23(32)28(21-10-8-9-11-24(21)33)37-31(22)40(17-36-30)29-26(18(2)3)34-16-35-27(29)19(4)5;1-6-27(39)36-14-15-37(21(5)17-36)30-24-16-25(32)28(23-11-7-8-13-26(23)33)35-31(24)38(18-34-30)29-20(4)10-9-12-22(29)19(2)3;1-6-25(39)36-13-14-37(20(5)16-36)29-22-15-23(31)27(21-9-7-8-10-24(21)32)35-30(22)38(17-34-29)28-19(4)11-12-33-26(28)18(2)3;1-4-19(30)28-10-14(3)29(11-13(28)2)22-16-9-17(23)20(27-21(16)25-12-26-22)15-7-5-6-8-18(15)24/h7-11,14,16,18-20H,1,12-13,15,17H2,2-6H3;6-13,16,19,21H,1,14-15,17-18H2,2-5H3;6-12,15,18,20H,1,13-14,16-17H2,2-5H3;4-9,13-14H,1,10-12H2,2-3H3,(H,25,27)
• InChIKey: FGTLKHNRPADHGN-UHFFFAOYSA-N
• XLogP: 22.42
• TPSA: 255.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2097.20
LogP ≤ 5	22.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 158027376) is 1-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C)N(C2=NCNc3nc(-c4ccccc4F)c(Cl)cc32)CC1C.C=CC(=O)N1CCN(C2=NCN(c3c(C(C)C)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C(C)C1.C=CC(=O)N1CCN(C2=NCN(c3c(C)cccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C(C)C1.C=CC(=O)N1CCN(C2=NCN(c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C(C)C1.

What is the InChIKey of 1-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is FGTLKHNRPADHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFN7O.C31H33ClFN5O.C30H32ClFN6O.C22H23ClFN5O/c1-7-25(41)38-12-13-39(20(6)15-38)30-22-14-23(32)28(21-10-8-9-11-24(21)33)37-31(22)40(17-36-30)29-26(18(2)3)34-16-35-27(29)19(4)5;1-6-27(39)36-14-15-37(21(5)17-36)30-24-16-25(32)28(23-11-7-8-13-26(23)33)35-31(24)38(18-34-30)29-20(4)10-9-12-22(29)19(2)3;1-6-25(39)36-13-14-37(20(5)16-36)29-22-15-23(31)27(21-9-7-8-10-24(21)32)35-30(22)38(17-34-29)28-19(4)11-12-33-26(28)18(2)3;1-4-19(30)28-10-14(3)29(11-13(28)2)22-16-9-17(23)20(27-21(16)25-12-26-22)15-7-5-6-8-18(15)24/h7-11,14,16,18-20H,1,12-13,15,17H2,2-6H3;6-13,16,19,21H,1,14-15,17-18H2,2-5H3;6-12,15,18,20H,1,13-14,16-17H2,2-5H3;4-9,13-14H,1,10-12H2,2-3H3,(H,25,27).

What are the key properties of 1-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 2097.20 g/mol, XLogP of 22.42, 15 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1,2-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158027376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).