2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid;7-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C80H75N15O5 — CID 158554556

About 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid;7-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid;7-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158554556) has the molecular formula C80H75N15O5 and a molecular weight of 1326.58 g/mol. Its IUPAC name is 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid;7-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid;7-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 158554556
• Molecular Formula: C80H75N15O5
• Molecular Weight: 1326.58 g/mol
• Exact Mass: 1325.61
• IUPAC Name: 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid;7-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3ccnn3C)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3cnn(C)c3CC(=O)O)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3ncccn3)cc1)C(=O)C2
• InChI: InChI=1S/C28H27N5O3.C26H25N5O.C26H23N5O/c1-17(2)21-6-4-5-7-22(21)27-29-14-20-12-25(34)33(28(20)31-27)16-18-8-10-19(11-9-18)23-15-30-32(3)24(23)13-26(35)36;1-17(2)21-6-4-5-7-22(21)25-27-15-20-14-24(32)31(26(20)29-25)16-18-8-10-19(11-9-18)23-12-13-28-30(23)3;1-17(2)21-6-3-4-7-22(21)25-29-15-20-14-23(32)31(26(20)30-25)16-18-8-10-19(11-9-18)24-27-12-5-13-28-24/h4-11,14-15,17H,12-13,16H2,1-3H3,(H,35,36);4-13,15,17H,14,16H2,1-3H3;3-13,15,17H,14,16H2,1-2H3
• InChIKey: HQCXPCCXVPMJBY-UHFFFAOYSA-N
• XLogP: 13.95
• TPSA: 236.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.58
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid;7-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid;7-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158554556) is 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid;7-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid;7-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid;7-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3ccnn3C)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3cnn(C)c3CC(=O)O)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3ncccn3)cc1)C(=O)C2.

What is the InChIKey of 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid;7-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is HQCXPCCXVPMJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3.C26H25N5O.C26H23N5O/c1-17(2)21-6-4-5-7-22(21)27-29-14-20-12-25(34)33(28(20)31-27)16-18-8-10-19(11-9-18)23-15-30-32(3)24(23)13-26(35)36;1-17(2)21-6-4-5-7-22(21)25-27-15-20-14-24(32)31(26(20)29-25)16-18-8-10-19(11-9-18)23-12-13-28-30(23)3;1-17(2)21-6-3-4-7-22(21)25-29-15-20-14-23(32)31(26(20)30-25)16-18-8-10-19(11-9-18)24-27-12-5-13-28-24/h4-11,14-15,17H,12-13,16H2,1-3H3,(H,35,36);4-13,15,17H,14,16H2,1-3H3;3-13,15,17H,14,16H2,1-2H3.

What are the key properties of 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid;7-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid;7-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 1326.58 g/mol, XLogP of 13.95, 17 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid;7-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158554556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).