1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;propane;sulfur dioxide

C53H76ClF5N6O5S — CID 177210612

IUPAC1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;propane;sulfur dioxide
SMILESCC(=O)CN.CCC.CCCCCN1CC(C)OC(C)C1.O=S=O.[H]/N=C(/c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4(F)CCC(F)(F)CC4)cc(C)c3c2=O)c1C)C(C)C
InChIInChI=1S/C36H38ClF5N4O.C11H23NO.C3H7NO.C3H8.O2S/c1-18(2)25(16-22-14-23(38)17-24(39)15-22)33-45-32-29(20(5)13-28(44-32)35(40)9-11-36(41,42)12-10-35)34(47)46(33)27-8-7-26(37)30(21(27)6)31(43)19(3)4;1-4-5-6-7-12-8-10(2)13-11(3)9-12;1-3(5)2-4;2*1-3-2/h7-8,13-15,17-19,25,43H,9-12,16H2,1-6H3;10-11H,4-9H2,1-3H3;2,4H2,1H3;3H2,1-2H3;/b43-31+;;;;
InChIKeyOMKUIFXKPIDQIA-PLZXLFKWSA-N
MW1039.74 g/mol
LogP12.28
Rot. Bonds13

About 1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;propane;sulfur dioxide

1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;propane;sulfur dioxide (PubChem CID 177210612) has the molecular formula C53H76ClF5N6O5S and a molecular weight of 1039.74 g/mol. Its IUPAC name is 1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;propane;sulfur dioxide.

Molecular Properties

Compound Name1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;propane;sulfur dioxide
PubChem CID177210612
Molecular FormulaC53H76ClF5N6O5S
Molecular Weight1039.74 g/mol
Exact Mass1038.52
IUPAC Name1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;propane;sulfur dioxide
SMILESCC(=O)CN.CCC.CCCCCN1CC(C)OC(C)C1.O=S=O.[H]/N=C(/c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4(F)CCC(F)(F)CC4)cc(C)c3c2=O)c1C)C(C)C
InChIInChI=1S/C36H38ClF5N4O.C11H23NO.C3H7NO.C3H8.O2S/c1-18(2)25(16-22-14-23(38)17-24(39)15-22)33-45-32-29(20(5)13-28(44-32)35(40)9-11-36(41,42)12-10-35)34(47)46(33)27-8-7-26(37)30(21(27)6)31(43)19(3)4;1-4-5-6-7-12-8-10(2)13-11(3)9-12;1-3(5)2-4;2*1-3-2/h7-8,13-15,17-19,25,43H,9-12,16H2,1-6H3;10-11H,4-9H2,1-3H3;2,4H2,1H3;3H2,1-2H3;/b43-31+;;;;
InChIKeyOMKUIFXKPIDQIA-PLZXLFKWSA-N
XLogP12.28
TPSA161.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.74
LogP ≤ 512.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;propane;sulfur dioxide?
The IUPAC name of 1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;propane;sulfur dioxide (CID 177210612) is 1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;propane;sulfur dioxide.
What is the SMILES notation for 1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;propane;sulfur dioxide?
The canonical SMILES for 1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;propane;sulfur dioxide is CC(=O)CN.CCC.CCCCCN1CC(C)OC(C)C1.O=S=O.[H]/N=C(/c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4(F)CCC(F)(F)CC4)cc(C)c3c2=O)c1C)C(C)C.
What is the InChIKey of 1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;propane;sulfur dioxide?
The InChIKey is OMKUIFXKPIDQIA-PLZXLFKWSA-N. The full InChI is InChI=1S/C36H38ClF5N4O.C11H23NO.C3H7NO.C3H8.O2S/c1-18(2)25(16-22-14-23(38)17-24(39)15-22)33-45-32-29(20(5)13-28(44-32)35(40)9-11-36(41,42)12-10-35)34(47)46(33)27-8-7-26(37)30(21(27)6)31(43)19(3)4;1-4-5-6-7-12-8-10(2)13-11(3)9-12;1-3(5)2-4;2*1-3-2/h7-8,13-15,17-19,25,43H,9-12,16H2,1-6H3;10-11H,4-9H2,1-3H3;2,4H2,1H3;3H2,1-2H3;/b43-31+;;;;.
What are the key properties of 1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;propane;sulfur dioxide?
1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;propane;sulfur dioxide has a molecular weight of 1039.74 g/mol, XLogP of 12.28, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropan-2-one;3-[4-chloro-2-methyl-3-(2-methylpropanimidoyl)phenyl]-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-methyl-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-4-one;2,6-dimethyl-4-pentylmorpholine;propane;sulfur dioxide is sourced from PubChem (CID 177210612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).