6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-phenylpyrido[2,3-d]pyrimidin-2-one;bis(1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one)

C95H99Cl3F2N16O4 — CID 158353651

IUPAC6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-phenylpyrido[2,3-d]pyrimidin-2-one;bis(1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one)
SMILESC=CC(=O)N1CC(C)N(C2=NC(=C)N(c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C.C=CC(=O)N1CC(C)N(C2=NC(=C)N(c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4)c(Cl)cc23)CC1C
InChIInChI=1S/2C32H33ClFN5O.C31H33ClN6O2/c2*1-7-29(40)37-17-21(5)38(18-20(37)4)31-25-16-26(33)30(24-13-8-10-14-27(24)34)36-32(25)39(22(6)35-31)28-15-11-9-12-23(28)19(2)3;1-7-25(39)36-16-21(6)37(17-20(36)5)29-23-15-24(32)27(22-11-9-8-10-12-22)34-30(23)38(31(40)35-29)28-19(4)13-14-33-26(28)18(2)3/h2*7-16,19-21H,1,6,17-18H2,2-5H3;7-15,18,20-21H,1,16-17H2,2-6H3
InChIKeyGSPRYWTWYSCXJI-UHFFFAOYSA-N
MW1673.30 g/mol
LogP19.82
Rot. Bonds13

About 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-phenylpyrido[2,3-d]pyrimidin-2-one;bis(1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one)

6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-phenylpyrido[2,3-d]pyrimidin-2-one;bis(1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one) (PubChem CID 158353651) has the molecular formula C95H99Cl3F2N16O4 and a molecular weight of 1673.30 g/mol. Its IUPAC name is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-phenylpyrido[2,3-d]pyrimidin-2-one;bis(1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one).

Molecular Properties

Compound Name6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-phenylpyrido[2,3-d]pyrimidin-2-one;bis(1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one)
PubChem CID158353651
Molecular FormulaC95H99Cl3F2N16O4
Molecular Weight1673.30 g/mol
Exact Mass1670.71
IUPAC Name6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-phenylpyrido[2,3-d]pyrimidin-2-one;bis(1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one)
SMILESC=CC(=O)N1CC(C)N(C2=NC(=C)N(c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C.C=CC(=O)N1CC(C)N(C2=NC(=C)N(c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4)c(Cl)cc23)CC1C
InChIInChI=1S/2C32H33ClFN5O.C31H33ClN6O2/c2*1-7-29(40)37-17-21(5)38(18-20(37)4)31-25-16-26(33)30(24-13-8-10-14-27(24)34)36-32(25)39(22(6)35-31)28-15-11-9-12-23(28)19(2)3;1-7-25(39)36-16-21(6)37(17-20(36)5)29-23-15-24(32)27(22-11-9-8-10-12-22)34-30(23)38(31(40)35-29)28-19(4)13-14-33-26(28)18(2)3/h2*7-16,19-21H,1,6,17-18H2,2-5H3;7-15,18,20-21H,1,16-17H2,2-6H3
InChIKeyGSPRYWTWYSCXJI-UHFFFAOYSA-N
XLogP19.82
TPSA188.30 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001673.30
LogP ≤ 519.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-phenylpyrido[2,3-d]pyrimidin-2-one;bis(1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one) with MolForge

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Related Compounds

6-chloro-7-(2,3-difluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292600
6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292583
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292544
2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzaldehyde
CID 168764723
4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292851
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2,4-di(propan-2-yl)-3-pyridinyl]-7-phenylpyrido[2,3-d]pyrimidin-2-one
CID 153292573
6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 167103373
6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(3-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292349
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-ethylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292447
[2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-methylcarbamic acid
CID 153292870
6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292509
2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzamide;7-[2-(difluoromethyl)phenyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 159345277

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-phenylpyrido[2,3-d]pyrimidin-2-one;bis(1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one)?
The IUPAC name of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-phenylpyrido[2,3-d]pyrimidin-2-one;bis(1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one) (CID 158353651) is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-phenylpyrido[2,3-d]pyrimidin-2-one;bis(1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one).
What is the SMILES notation for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-phenylpyrido[2,3-d]pyrimidin-2-one;bis(1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one)?
The canonical SMILES for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-phenylpyrido[2,3-d]pyrimidin-2-one;bis(1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one) is C=CC(=O)N1CC(C)N(C2=NC(=C)N(c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C.C=CC(=O)N1CC(C)N(C2=NC(=C)N(c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4)c(Cl)cc23)CC1C.
What is the InChIKey of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-phenylpyrido[2,3-d]pyrimidin-2-one;bis(1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one)?
The InChIKey is GSPRYWTWYSCXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H33ClFN5O.C31H33ClN6O2/c2*1-7-29(40)37-17-21(5)38(18-20(37)4)31-25-16-26(33)30(24-13-8-10-14-27(24)34)36-32(25)39(22(6)35-31)28-15-11-9-12-23(28)19(2)3;1-7-25(39)36-16-21(6)37(17-20(36)5)29-23-15-24(32)27(22-11-9-8-10-12-22)34-30(23)38(31(40)35-29)28-19(4)13-14-33-26(28)18(2)3/h2*7-16,19-21H,1,6,17-18H2,2-5H3;7-15,18,20-21H,1,16-17H2,2-6H3.
What are the key properties of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-phenylpyrido[2,3-d]pyrimidin-2-one;bis(1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one)?
6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-phenylpyrido[2,3-d]pyrimidin-2-one;bis(1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one) has a molecular weight of 1673.30 g/mol, XLogP of 19.82, 13 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-phenylpyrido[2,3-d]pyrimidin-2-one;bis(1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one) is sourced from PubChem (CID 158353651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).