(2R)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-N-[1-[2-[(3-methoxy-1-methylpyrazol-4-yl)methyl]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]propanamide

C29H37N7O2 — CID 149406588

About (2R)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-N-[1-[2-[(3-methoxy-1-methylpyrazol-4-yl)methyl]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]propanamide

(2R)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-N-[1-[2-[(3-methoxy-1-methylpyrazol-4-yl)methyl]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]propanamide (PubChem CID 149406588) has the molecular formula C29H37N7O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is (2R)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-N-[1-[2-[(3-methoxy-1-methylpyrazol-4-yl)methyl]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-N-[1-[2-[(3-methoxy-1-methylpyrazol-4-yl)methyl]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]propanamide
• PubChem CID: 149406588
• Molecular Formula: C29H37N7O2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.30
• IUPAC Name: (2R)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-N-[1-[2-[(3-methoxy-1-methylpyrazol-4-yl)methyl]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]propanamide
• SMILES: COc1nn(C)cc1Cc1ncc(C)c(C2=CCc3c(NC(=O)[C@@H](C)N4CCN(C)[C@H](C)C4)cccc32)n1
• InChI: InChI=1S/C29H37N7O2/c1-18-15-30-26(14-21-17-35(5)33-29(21)38-6)32-27(18)24-11-10-23-22(24)8-7-9-25(23)31-28(37)20(3)36-13-12-34(4)19(2)16-36/h7-9,11,15,17,19-20H,10,12-14,16H2,1-6H3,(H,31,37)/t19-,20-/m1/s1
• InChIKey: YQKJIHWXIJZTSM-WOJBJXKFSA-N
• XLogP: 3.07
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-N-[1-[2-[(3-methoxy-1-methylpyrazol-4-yl)methyl]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]propanamide?

The IUPAC name of (2R)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-N-[1-[2-[(3-methoxy-1-methylpyrazol-4-yl)methyl]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]propanamide (CID 149406588) is (2R)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-N-[1-[2-[(3-methoxy-1-methylpyrazol-4-yl)methyl]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]propanamide.

What is the SMILES notation for (2R)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-N-[1-[2-[(3-methoxy-1-methylpyrazol-4-yl)methyl]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]propanamide?

The canonical SMILES for (2R)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-N-[1-[2-[(3-methoxy-1-methylpyrazol-4-yl)methyl]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]propanamide is COc1nn(C)cc1Cc1ncc(C)c(C2=CCc3c(NC(=O)[C@@H](C)N4CCN(C)[C@H](C)C4)cccc32)n1.

What is the InChIKey of (2R)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-N-[1-[2-[(3-methoxy-1-methylpyrazol-4-yl)methyl]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]propanamide?

The InChIKey is YQKJIHWXIJZTSM-WOJBJXKFSA-N. The full InChI is InChI=1S/C29H37N7O2/c1-18-15-30-26(14-21-17-35(5)33-29(21)38-6)32-27(18)24-11-10-23-22(24)8-7-9-25(23)31-28(37)20(3)36-13-12-34(4)19(2)16-36/h7-9,11,15,17,19-20H,10,12-14,16H2,1-6H3,(H,31,37)/t19-,20-/m1/s1.

What are the key properties of (2R)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-N-[1-[2-[(3-methoxy-1-methylpyrazol-4-yl)methyl]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]propanamide?

(2R)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-N-[1-[2-[(3-methoxy-1-methylpyrazol-4-yl)methyl]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]propanamide has a molecular weight of 515.66 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-N-[1-[2-[(3-methoxy-1-methylpyrazol-4-yl)methyl]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]propanamide is sourced from PubChem (CID 149406588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).