2-chloro-7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one;2-chloro-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one;7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one

C60H54Cl2F9N17O3 — CID 157420444

IUPAC2-chloro-7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one;2-chloro-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one;7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one
SMILESCCCn1c(Cl)nc2c(c1=O)CC(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)=N2.CCCn1c(Cl)nc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(C)c2c1=O.CCCn1cnc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(C)c2c1=O
InChIInChI=1S/C20H18ClF3N6O.C20H17ClF3N5O.C20H19F3N6O/c1-3-7-30-18(31)15-16(27-19(30)21)26-17(28(15)2)13-9-25-29(11-13)10-12-5-4-6-14(8-12)20(22,23)24;1-2-6-29-18(30)15-8-16(26-17(15)27-19(29)21)13-9-25-28(11-13)10-12-4-3-5-14(7-12)20(22,23)24;1-3-7-28-12-24-17-16(19(28)30)27(2)18(26-17)14-9-25-29(11-14)10-13-5-4-6-15(8-13)20(21,22)23/h4-6,8-9,11H,3,7,10H2,1-2H3;3-5,7,9,11H,2,6,8,10H2,1H3;4-6,8-9,11-12H,3,7,10H2,1-2H3
InChIKeyBPIMELBWGLMOFT-UHFFFAOYSA-N
MW1303.10 g/mol
LogP11.84
Rot. Bonds15

About 2-chloro-7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one;2-chloro-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one;7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one

2-chloro-7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one;2-chloro-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one;7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one (PubChem CID 157420444) has the molecular formula C60H54Cl2F9N17O3 and a molecular weight of 1303.10 g/mol. Its IUPAC name is 2-chloro-7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one;2-chloro-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one;7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one.

Molecular Properties

Compound Name2-chloro-7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one;2-chloro-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one;7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one
PubChem CID157420444
Molecular FormulaC60H54Cl2F9N17O3
Molecular Weight1303.10 g/mol
Exact Mass1301.38
IUPAC Name2-chloro-7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one;2-chloro-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one;7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one
SMILESCCCn1c(Cl)nc2c(c1=O)CC(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)=N2.CCCn1c(Cl)nc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(C)c2c1=O.CCCn1cnc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(C)c2c1=O
InChIInChI=1S/C20H18ClF3N6O.C20H17ClF3N5O.C20H19F3N6O/c1-3-7-30-18(31)15-16(27-19(30)21)26-17(28(15)2)13-9-25-29(11-13)10-12-5-4-6-14(8-12)20(22,23)24;1-2-6-29-18(30)15-8-16(26-17(15)27-19(29)21)13-9-25-28(11-13)10-12-4-3-5-14(7-12)20(22,23)24;1-3-7-28-12-24-17-16(19(28)30)27(2)18(26-17)14-9-25-29(11-14)10-13-5-4-6-15(8-13)20(21,22)23/h4-6,8-9,11H,3,7,10H2,1-2H3;3-5,7,9,11H,2,6,8,10H2,1H3;4-6,8-9,11-12H,3,7,10H2,1-2H3
InChIKeyBPIMELBWGLMOFT-UHFFFAOYSA-N
XLogP11.84
TPSA206.13 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.10
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 2-chloro-7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one;2-chloro-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one;7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one;2-chloro-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one;7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one?
The IUPAC name of 2-chloro-7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one;2-chloro-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one;7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one (CID 157420444) is 2-chloro-7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one;2-chloro-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one;7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one.
What is the SMILES notation for 2-chloro-7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one;2-chloro-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one;7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one?
The canonical SMILES for 2-chloro-7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one;2-chloro-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one;7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one is CCCn1c(Cl)nc2c(c1=O)CC(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)=N2.CCCn1c(Cl)nc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(C)c2c1=O.CCCn1cnc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(C)c2c1=O.
What is the InChIKey of 2-chloro-7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one;2-chloro-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one;7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one?
The InChIKey is BPIMELBWGLMOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N6O.C20H17ClF3N5O.C20H19F3N6O/c1-3-7-30-18(31)15-16(27-19(30)21)26-17(28(15)2)13-9-25-29(11-13)10-12-5-4-6-14(8-12)20(22,23)24;1-2-6-29-18(30)15-8-16(26-17(15)27-19(29)21)13-9-25-28(11-13)10-12-4-3-5-14(7-12)20(22,23)24;1-3-7-28-12-24-17-16(19(28)30)27(2)18(26-17)14-9-25-29(11-14)10-13-5-4-6-15(8-13)20(21,22)23/h4-6,8-9,11H,3,7,10H2,1-2H3;3-5,7,9,11H,2,6,8,10H2,1H3;4-6,8-9,11-12H,3,7,10H2,1-2H3.
What are the key properties of 2-chloro-7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one;2-chloro-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one;7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one?
2-chloro-7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one;2-chloro-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one;7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one has a molecular weight of 1303.10 g/mol, XLogP of 11.84, 15 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one;2-chloro-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-one;7-methyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-6-one is sourced from PubChem (CID 157420444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).