1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(6,7-dichloro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C99H118Cl4F2N22O14 — CID 159696307

About 1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(6,7-dichloro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(6,7-dichloro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 159696307) has the molecular formula C99H118Cl4F2N22O14 and a molecular weight of 2019.98 g/mol. Its IUPAC name is 1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(6,7-dichloro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: 1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(6,7-dichloro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 159696307
• Molecular Formula: C99H118Cl4F2N22O14
• Molecular Weight: 2019.98 g/mol
• Exact Mass: 2016.79
• IUPAC Name: 1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(6,7-dichloro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)nc(N)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.CC(C)c1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21
• InChI: InChI=1S/C41H50ClFN8O6.C31H34ClFN8O2.C27H34Cl2N6O6/c1-13-29(52)48-18-19-49(24(6)21-48)34-26-20-27(42)32(25-16-14-15-17-28(25)43)44-35(26)50(37(53)47-34)33-30(22(2)3)45-36(46-31(33)23(4)5)51(38(54)56-40(7,8)9)39(55)57-41(10,11)12;1-7-23(42)39-12-13-40(18(6)15-39)28-20-14-21(32)26(19-10-8-9-11-22(19)33)35-29(20)41(31(43)38-28)27-24(16(2)3)36-30(34)37-25(27)17(4)5;1-12(2)16-18(34-20-14(21(36)33-23(34)37)11-15(28)19(29)32-20)17(13(3)4)31-22(30-16)35(24(38)40-26(5,6)7)25(39)41-27(8,9)10/h13-17,20,22-24H,1,18-19,21H2,2-12H3;7-11,14,16-18H,1,12-13,15H2,2-6H3,(H2,34,36,37);11-13H,1-10H3,(H,33,36,37)/t24-;18-;/m00./s1
• InChIKey: MXBAWLGLNPQSBP-YSVMVIPFSA-N
• XLogP: 19.35
• TPSA: 425.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2019.98
LogP ≤ 5	19.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(6,7-dichloro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of 1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(6,7-dichloro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 159696307) is 1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(6,7-dichloro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for 1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(6,7-dichloro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for 1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(6,7-dichloro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)nc(N)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.CC(C)c1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.

What is the InChIKey of 1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(6,7-dichloro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is MXBAWLGLNPQSBP-YSVMVIPFSA-N. The full InChI is InChI=1S/C41H50ClFN8O6.C31H34ClFN8O2.C27H34Cl2N6O6/c1-13-29(52)48-18-19-49(24(6)21-48)34-26-20-27(42)32(25-16-14-15-17-28(25)43)44-35(26)50(37(53)47-34)33-30(22(2)3)45-36(46-31(33)23(4)5)51(38(54)56-40(7,8)9)39(55)57-41(10,11)12;1-7-23(42)39-12-13-40(18(6)15-39)28-20-14-21(32)26(19-10-8-9-11-22(19)33)35-29(20)41(31(43)38-28)27-24(16(2)3)36-30(34)37-25(27)17(4)5;1-12(2)16-18(34-20-14(21(36)33-23(34)37)11-15(28)19(29)32-20)17(13(3)4)31-22(30-16)35(24(38)40-26(5,6)7)25(39)41-27(8,9)10/h13-17,20,22-24H,1,18-19,21H2,2-12H3;7-11,14,16-18H,1,12-13,15H2,2-6H3,(H2,34,36,37);11-13H,1-10H3,(H,33,36,37)/t24-;18-;/m00./s1.

What are the key properties of 1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(6,7-dichloro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(6,7-dichloro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 2019.98 g/mol, XLogP of 19.35, 17 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(6,7-dichloro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 159696307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).