tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methane

C66H76Cl2F2N10O5 — CID 158195957

IUPACtert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methane
SMILESC.C.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.Cc1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C33H37ClFN5O3.C31H31ClFN5O2.2CH4/c1-19(2)22-13-10-11-20(3)28(22)40-30-24(17-25(34)27(36-30)23-12-8-9-14-26(23)35)29(37-31(40)41)39-16-15-38(18-21(39)4)32(42)43-33(5,6)7;1-6-26(39)36-14-15-37(20(5)17-36)29-23-16-24(32)27(22-11-7-8-13-25(22)33)34-30(23)38(31(40)35-29)28-19(4)10-9-12-21(28)18(2)3;;/h8-14,17,19,21H,15-16,18H2,1-7H3;6-13,16,18,20H,1,14-15,17H2,2-5H3;2*1H4/t21-;20-;;/m00../s1
InChIKeyGAINIBYQGZHCFZ-PIHDKGLVSA-N
MW1198.30 g/mol
LogP14.28
Rot. Bonds9

About tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methane

tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methane (PubChem CID 158195957) has the molecular formula C66H76Cl2F2N10O5 and a molecular weight of 1198.30 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methane.

Molecular Properties

Compound Nametert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methane
PubChem CID158195957
Molecular FormulaC66H76Cl2F2N10O5
Molecular Weight1198.30 g/mol
Exact Mass1196.53
IUPAC Nametert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methane
SMILESC.C.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.Cc1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C33H37ClFN5O3.C31H31ClFN5O2.2CH4/c1-19(2)22-13-10-11-20(3)28(22)40-30-24(17-25(34)27(36-30)23-12-8-9-14-26(23)35)29(37-31(40)41)39-16-15-38(18-21(39)4)32(42)43-33(5,6)7;1-6-26(39)36-14-15-37(20(5)17-36)29-23-16-24(32)27(22-11-7-8-13-25(22)33)34-30(23)38(31(40)35-29)28-19(4)10-9-12-21(28)18(2)3;;/h8-14,17,19,21H,15-16,18H2,1-7H3;6-13,16,18,20H,1,14-15,17H2,2-5H3;2*1H4/t21-;20-;;/m00../s1
InChIKeyGAINIBYQGZHCFZ-PIHDKGLVSA-N
XLogP14.28
TPSA151.89 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.30
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methane?
The IUPAC name of tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methane (CID 158195957) is tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methane.
What is the SMILES notation for tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methane?
The canonical SMILES for tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methane is C.C.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.Cc1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21.
What is the InChIKey of tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methane?
The InChIKey is GAINIBYQGZHCFZ-PIHDKGLVSA-N. The full InChI is InChI=1S/C33H37ClFN5O3.C31H31ClFN5O2.2CH4/c1-19(2)22-13-10-11-20(3)28(22)40-30-24(17-25(34)27(36-30)23-12-8-9-14-26(23)35)29(37-31(40)41)39-16-15-38(18-21(39)4)32(42)43-33(5,6)7;1-6-26(39)36-14-15-37(20(5)17-36)29-23-16-24(32)27(22-11-7-8-13-25(22)33)34-30(23)38(31(40)35-29)28-19(4)10-9-12-21(28)18(2)3;;/h8-14,17,19,21H,15-16,18H2,1-7H3;6-13,16,18,20H,1,14-15,17H2,2-5H3;2*1H4/t21-;20-;;/m00../s1.
What are the key properties of tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methane?
tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methane has a molecular weight of 1198.30 g/mol, XLogP of 14.28, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methane is sourced from PubChem (CID 158195957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).