tert-butyl 4-fluoro-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexane-1-carboxylate;7-[[4-(4-cyclohexylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-cyclopentylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C116H125F3N18O6 — CID 167650399

IUPACtert-butyl 4-fluoro-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexane-1-carboxylate;7-[[4-(4-cyclohexylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-cyclopentylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(CC1(F)CCC(C(=O)OC(C)(C)C)CC1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3ncc(C(C)(F)F)n3C)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-n3cc(C4CCCCC4)cn3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-n3ccc(C4CCCC4)n3)cc1)C(=O)C2
InChIInChI=1S/C31H33N5O.C30H31N5O.C28H27F2N5O.C27H34FN3O3/c1-21(2)27-10-6-7-11-28(27)30-32-17-24-16-29(37)35(31(24)34-30)19-22-12-14-26(15-13-22)36-20-25(18-33-36)23-8-4-3-5-9-23;1-20(2)25-9-5-6-10-26(25)29-31-18-23-17-28(36)34(30(23)32-29)19-21-11-13-24(14-12-21)35-16-15-27(33-35)22-7-3-4-8-22;1-17(2)21-7-5-6-8-22(21)25-31-14-20-13-24(36)35(27(20)33-25)16-18-9-11-19(12-10-18)26-32-15-23(34(26)4)28(3,29)30;1-17(2)20-8-6-7-9-21(20)23-29-15-19-14-22(32)31(24(19)30-23)16-27(28)12-10-18(11-13-27)25(33)34-26(3,4)5/h6-7,10-15,17-18,20-21,23H,3-5,8-9,16,19H2,1-2H3;5-6,9-16,18,20,22H,3-4,7-8,17,19H2,1-2H3;5-12,14-15,17H,13,16H2,1-4H3;6-9,15,17-18H,10-14,16H2,1-5H3
InChIKeyQMMNSTKDJWROKA-UHFFFAOYSA-N
MW1924.39 g/mol
LogP24.05
Rot. Bonds23

About tert-butyl 4-fluoro-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexane-1-carboxylate;7-[[4-(4-cyclohexylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-cyclopentylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

tert-butyl 4-fluoro-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexane-1-carboxylate;7-[[4-(4-cyclohexylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-cyclopentylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 167650399) has the molecular formula C116H125F3N18O6 and a molecular weight of 1924.39 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexane-1-carboxylate;7-[[4-(4-cyclohexylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-cyclopentylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexane-1-carboxylate;7-[[4-(4-cyclohexylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-cyclopentylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID167650399
Molecular FormulaC116H125F3N18O6
Molecular Weight1924.39 g/mol
Exact Mass1923.00
IUPAC Nametert-butyl 4-fluoro-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexane-1-carboxylate;7-[[4-(4-cyclohexylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-cyclopentylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(CC1(F)CCC(C(=O)OC(C)(C)C)CC1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3ncc(C(C)(F)F)n3C)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-n3cc(C4CCCCC4)cn3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-n3ccc(C4CCCC4)n3)cc1)C(=O)C2
InChIInChI=1S/C31H33N5O.C30H31N5O.C28H27F2N5O.C27H34FN3O3/c1-21(2)27-10-6-7-11-28(27)30-32-17-24-16-29(37)35(31(24)34-30)19-22-12-14-26(15-13-22)36-20-25(18-33-36)23-8-4-3-5-9-23;1-20(2)25-9-5-6-10-26(25)29-31-18-23-17-28(36)34(30(23)32-29)19-21-11-13-24(14-12-21)35-16-15-27(33-35)22-7-3-4-8-22;1-17(2)21-7-5-6-8-22(21)25-31-14-20-13-24(36)35(27(20)33-25)16-18-9-11-19(12-10-18)26-32-15-23(34(26)4)28(3,29)30;1-17(2)20-8-6-7-9-21(20)23-29-15-19-14-22(32)31(24(19)30-23)16-27(28)12-10-18(11-13-27)25(33)34-26(3,4)5/h6-7,10-15,17-18,20-21,23H,3-5,8-9,16,19H2,1-2H3;5-6,9-16,18,20,22H,3-4,7-8,17,19H2,1-2H3;5-12,14-15,17H,13,16H2,1-4H3;6-9,15,17-18H,10-14,16H2,1-5H3
InChIKeyQMMNSTKDJWROKA-UHFFFAOYSA-N
XLogP24.05
TPSA264.12 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001924.39
LogP ≤ 524.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze tert-butyl 4-fluoro-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexane-1-carboxylate;7-[[4-(4-cyclohexylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-cyclopentylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexane-1-carboxylate;7-[[4-(4-cyclohexylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-cyclopentylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of tert-butyl 4-fluoro-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexane-1-carboxylate;7-[[4-(4-cyclohexylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-cyclopentylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 167650399) is tert-butyl 4-fluoro-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexane-1-carboxylate;7-[[4-(4-cyclohexylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-cyclopentylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for tert-butyl 4-fluoro-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexane-1-carboxylate;7-[[4-(4-cyclohexylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-cyclopentylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for tert-butyl 4-fluoro-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexane-1-carboxylate;7-[[4-(4-cyclohexylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-cyclopentylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1ccccc1-c1ncc2c(n1)N(CC1(F)CCC(C(=O)OC(C)(C)C)CC1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3ncc(C(C)(F)F)n3C)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-n3cc(C4CCCCC4)cn3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-n3ccc(C4CCCC4)n3)cc1)C(=O)C2.
What is the InChIKey of tert-butyl 4-fluoro-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexane-1-carboxylate;7-[[4-(4-cyclohexylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-cyclopentylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is QMMNSTKDJWROKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O.C30H31N5O.C28H27F2N5O.C27H34FN3O3/c1-21(2)27-10-6-7-11-28(27)30-32-17-24-16-29(37)35(31(24)34-30)19-22-12-14-26(15-13-22)36-20-25(18-33-36)23-8-4-3-5-9-23;1-20(2)25-9-5-6-10-26(25)29-31-18-23-17-28(36)34(30(23)32-29)19-21-11-13-24(14-12-21)35-16-15-27(33-35)22-7-3-4-8-22;1-17(2)21-7-5-6-8-22(21)25-31-14-20-13-24(36)35(27(20)33-25)16-18-9-11-19(12-10-18)26-32-15-23(34(26)4)28(3,29)30;1-17(2)20-8-6-7-9-21(20)23-29-15-19-14-22(32)31(24(19)30-23)16-27(28)12-10-18(11-13-27)25(33)34-26(3,4)5/h6-7,10-15,17-18,20-21,23H,3-5,8-9,16,19H2,1-2H3;5-6,9-16,18,20,22H,3-4,7-8,17,19H2,1-2H3;5-12,14-15,17H,13,16H2,1-4H3;6-9,15,17-18H,10-14,16H2,1-5H3.
What are the key properties of tert-butyl 4-fluoro-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexane-1-carboxylate;7-[[4-(4-cyclohexylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-cyclopentylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
tert-butyl 4-fluoro-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexane-1-carboxylate;7-[[4-(4-cyclohexylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-cyclopentylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 1924.39 g/mol, XLogP of 24.05, 23 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexane-1-carboxylate;7-[[4-(4-cyclohexylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-cyclopentylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-(1,1-difluoroethyl)-1-methylimidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 167650399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).