methane;7-[(1R)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C100H109N17O4 — CID 158483538

IUPACmethane;7-[(1R)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESC.C.C.C.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-n3cncn3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N([C@@H](C)c1ccc(-n3cccn3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N([C@@H](C)c1ccccc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N([C@H](C)c1ccccc1)C(=O)C2
InChIInChI=1S/C26H25N5O.C24H22N6O.2C23H23N3O.4CH4/c1-17(2)22-7-4-5-8-23(22)25-27-16-20-15-24(32)31(26(20)29-25)18(3)19-9-11-21(12-10-19)30-14-6-13-28-30;1-16(2)20-5-3-4-6-21(20)23-26-12-18-11-22(31)29(24(18)28-23)13-17-7-9-19(10-8-17)30-15-25-14-27-30;2*1-15(2)19-11-7-8-12-20(19)22-24-14-18-13-21(27)26(23(18)25-22)16(3)17-9-5-4-6-10-17;;;;/h4-14,16-18H,15H2,1-3H3;3-10,12,14-16H,11,13H2,1-2H3;2*4-12,14-16H,13H2,1-3H3;4*1H4/t18-;;2*16-;;;;/m0.10..../s1
InChIKeyHHUSYEIKMFLMMU-CFXFGSNQSA-N
MW1613.09 g/mol
LogP21.42
Rot. Bonds18

About methane;7-[(1R)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

methane;7-[(1R)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158483538) has the molecular formula C100H109N17O4 and a molecular weight of 1613.09 g/mol. Its IUPAC name is methane;7-[(1R)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Namemethane;7-[(1R)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID158483538
Molecular FormulaC100H109N17O4
Molecular Weight1613.09 g/mol
Exact Mass1611.88
IUPAC Namemethane;7-[(1R)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESC.C.C.C.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-n3cncn3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N([C@@H](C)c1ccc(-n3cccn3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N([C@@H](C)c1ccccc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N([C@H](C)c1ccccc1)C(=O)C2
InChIInChI=1S/C26H25N5O.C24H22N6O.2C23H23N3O.4CH4/c1-17(2)22-7-4-5-8-23(22)25-27-16-20-15-24(32)31(26(20)29-25)18(3)19-9-11-21(12-10-19)30-14-6-13-28-30;1-16(2)20-5-3-4-6-21(20)23-26-12-18-11-22(31)29(24(18)28-23)13-17-7-9-19(10-8-17)30-15-25-14-27-30;2*1-15(2)19-11-7-8-12-20(19)22-24-14-18-13-21(27)26(23(18)25-22)16(3)17-9-5-4-6-10-17;;;;/h4-14,16-18H,15H2,1-3H3;3-10,12,14-16H,11,13H2,1-2H3;2*4-12,14-16H,13H2,1-3H3;4*1H4/t18-;;2*16-;;;;/m0.10..../s1
InChIKeyHHUSYEIKMFLMMU-CFXFGSNQSA-N
XLogP21.42
TPSA232.89 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001613.09
LogP ≤ 521.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze methane;7-[(1R)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(1,2,4-triazol-1-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 methane;7-[(1R)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of methane;7-[(1R)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158483538) is methane;7-[(1R)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for methane;7-[(1R)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for methane;7-[(1R)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is C.C.C.C.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-n3cncn3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N([C@@H](C)c1ccc(-n3cccn3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N([C@@H](C)c1ccccc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N([C@H](C)c1ccccc1)C(=O)C2.
What is the InChIKey of methane;7-[(1R)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is HHUSYEIKMFLMMU-CFXFGSNQSA-N. The full InChI is InChI=1S/C26H25N5O.C24H22N6O.2C23H23N3O.4CH4/c1-17(2)22-7-4-5-8-23(22)25-27-16-20-15-24(32)31(26(20)29-25)18(3)19-9-11-21(12-10-19)30-14-6-13-28-30;1-16(2)20-5-3-4-6-21(20)23-26-12-18-11-22(31)29(24(18)28-23)13-17-7-9-19(10-8-17)30-15-25-14-27-30;2*1-15(2)19-11-7-8-12-20(19)22-24-14-18-13-21(27)26(23(18)25-22)16(3)17-9-5-4-6-10-17;;;;/h4-14,16-18H,15H2,1-3H3;3-10,12,14-16H,11,13H2,1-2H3;2*4-12,14-16H,13H2,1-3H3;4*1H4/t18-;;2*16-;;;;/m0.10..../s1.
What are the key properties of methane;7-[(1R)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
methane;7-[(1R)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 1613.09 g/mol, XLogP of 21.42, 18 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methane;7-[(1R)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(1S)-1-phenylethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158483538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).