7-[(1R)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;7-[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C108H106F2N20O4 — CID 167597143

IUPAC7-[(1R)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;7-[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESC=C1Cc2cnc(-c3ccccc3C(C)C)nc2N1[C@@H](C)c1ccc(-n2nc(C)cc2C)cc1.C=C1Cc2cnc(-c3ccccc3C(C)C)nc2N1[C@H](C)c1ccc(-n2nc(C)cc2C)cc1.Cc1nc(-c2ccc(CN3C(=O)Cc4cnc(-c5cccc(F)c5C(C)C)nc43)cc2)no1.Cc1nnc(-c2ccc(CN3C(=O)Cc4cnc(-c5cccc(F)c5C(C)C)nc43)cc2)o1
InChIInChI=1S/2C29H31N5.2C25H22FN5O2/c2*1-18(2)26-9-7-8-10-27(26)28-30-17-24-16-20(4)33(29(24)31-28)22(6)23-11-13-25(14-12-23)34-21(5)15-19(3)32-34;1-14(2)22-19(5-4-6-20(22)26)23-27-12-18-11-21(32)31(24(18)28-23)13-16-7-9-17(10-8-16)25-30-29-15(3)33-25;1-14(2)22-19(5-4-6-20(22)26)24-27-12-18-11-21(32)31(25(18)29-24)13-16-7-9-17(10-8-16)23-28-15(3)33-30-23/h2*7-15,17-18,22H,4,16H2,1-3,5-6H3;2*4-10,12,14H,11,13H2,1-3H3/t2*22-;;/m10../s1
InChIKeyJFMKSDQIXXBHRK-SOIQXDPCSA-N
MW1786.17 g/mol
LogP23.12
Rot. Bonds20

About 7-[(1R)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;7-[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[(1R)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;7-[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 167597143) has the molecular formula C108H106F2N20O4 and a molecular weight of 1786.17 g/mol. Its IUPAC name is 7-[(1R)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;7-[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[(1R)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;7-[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID167597143
Molecular FormulaC108H106F2N20O4
Molecular Weight1786.17 g/mol
Exact Mass1784.87
IUPAC Name7-[(1R)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;7-[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESC=C1Cc2cnc(-c3ccccc3C(C)C)nc2N1[C@@H](C)c1ccc(-n2nc(C)cc2C)cc1.C=C1Cc2cnc(-c3ccccc3C(C)C)nc2N1[C@H](C)c1ccc(-n2nc(C)cc2C)cc1.Cc1nc(-c2ccc(CN3C(=O)Cc4cnc(-c5cccc(F)c5C(C)C)nc43)cc2)no1.Cc1nnc(-c2ccc(CN3C(=O)Cc4cnc(-c5cccc(F)c5C(C)C)nc43)cc2)o1
InChIInChI=1S/2C29H31N5.2C25H22FN5O2/c2*1-18(2)26-9-7-8-10-27(26)28-30-17-24-16-20(4)33(29(24)31-28)22(6)23-11-13-25(14-12-23)34-21(5)15-19(3)32-34;1-14(2)22-19(5-4-6-20(22)26)23-27-12-18-11-21(32)31(24(18)28-23)13-16-7-9-17(10-8-16)25-30-29-15(3)33-25;1-14(2)22-19(5-4-6-20(22)26)24-27-12-18-11-21(32)31(25(18)29-24)13-16-7-9-17(10-8-16)23-28-15(3)33-30-23/h2*7-15,17-18,22H,4,16H2,1-3,5-6H3;2*4-10,12,14H,11,13H2,1-3H3/t2*22-;;/m10../s1
InChIKeyJFMKSDQIXXBHRK-SOIQXDPCSA-N
XLogP23.12
TPSA263.70 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001786.17
LogP ≤ 523.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze 7-[(1R)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;7-[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;7-[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[(1R)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;7-[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 167597143) is 7-[(1R)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;7-[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[(1R)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;7-[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[(1R)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;7-[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is C=C1Cc2cnc(-c3ccccc3C(C)C)nc2N1[C@@H](C)c1ccc(-n2nc(C)cc2C)cc1.C=C1Cc2cnc(-c3ccccc3C(C)C)nc2N1[C@H](C)c1ccc(-n2nc(C)cc2C)cc1.Cc1nc(-c2ccc(CN3C(=O)Cc4cnc(-c5cccc(F)c5C(C)C)nc43)cc2)no1.Cc1nnc(-c2ccc(CN3C(=O)Cc4cnc(-c5cccc(F)c5C(C)C)nc43)cc2)o1.
What is the InChIKey of 7-[(1R)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;7-[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is JFMKSDQIXXBHRK-SOIQXDPCSA-N. The full InChI is InChI=1S/2C29H31N5.2C25H22FN5O2/c2*1-18(2)26-9-7-8-10-27(26)28-30-17-24-16-20(4)33(29(24)31-28)22(6)23-11-13-25(14-12-23)34-21(5)15-19(3)32-34;1-14(2)22-19(5-4-6-20(22)26)23-27-12-18-11-21(32)31(24(18)28-23)13-16-7-9-17(10-8-16)25-30-29-15(3)33-25;1-14(2)22-19(5-4-6-20(22)26)24-27-12-18-11-21(32)31(25(18)29-24)13-16-7-9-17(10-8-16)23-28-15(3)33-30-23/h2*7-15,17-18,22H,4,16H2,1-3,5-6H3;2*4-10,12,14H,11,13H2,1-3H3/t2*22-;;/m10../s1.
What are the key properties of 7-[(1R)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;7-[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[(1R)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;7-[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 1786.17 g/mol, XLogP of 23.12, 20 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;7-[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-methylidene-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidine;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 167597143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).