N-[3-[[2-[6-(cyclopropylamino)pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-methyl-5-(4-methylpiperazin-1-yl)benzamide

C31H37N9O — CID 59173262

About N-[3-[[2-[6-(cyclopropylamino)pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-methyl-5-(4-methylpiperazin-1-yl)benzamide

N-[3-[[2-[6-(cyclopropylamino)pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-methyl-5-(4-methylpiperazin-1-yl)benzamide (PubChem CID 59173262) has the molecular formula C31H37N9O and a molecular weight of 551.70 g/mol. Its IUPAC name is N-[3-[[2-[6-(cyclopropylamino)pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-methyl-5-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-[[2-[6-(cyclopropylamino)pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-methyl-5-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 59173262
• Molecular Formula: C31H37N9O
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.31
• IUPAC Name: N-[3-[[2-[6-(cyclopropylamino)pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-methyl-5-(4-methylpiperazin-1-yl)benzamide
• SMILES: Cc1cc(C(=O)Nc2ccc(C)c(Nc3cc(C)nn3-c3cc(NC4CC4)ncn3)c2)cc(N2CCN(C)CC2)c1
• InChI: InChI=1S/C31H37N9O/c1-20-13-23(16-26(14-20)39-11-9-38(4)10-12-39)31(41)35-25-6-5-21(2)27(17-25)36-30-15-22(3)37-40(30)29-18-28(32-19-33-29)34-24-7-8-24/h5-6,13-19,24,36H,7-12H2,1-4H3,(H,35,41)(H,32,33,34)
• InChIKey: CJHYNLBRQKAFNP-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 103.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.70
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[6-(cyclopropylamino)pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-methyl-5-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[3-[[2-[6-(cyclopropylamino)pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-methyl-5-(4-methylpiperazin-1-yl)benzamide (CID 59173262) is N-[3-[[2-[6-(cyclopropylamino)pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-methyl-5-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[3-[[2-[6-(cyclopropylamino)pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-methyl-5-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[3-[[2-[6-(cyclopropylamino)pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-methyl-5-(4-methylpiperazin-1-yl)benzamide is Cc1cc(C(=O)Nc2ccc(C)c(Nc3cc(C)nn3-c3cc(NC4CC4)ncn3)c2)cc(N2CCN(C)CC2)c1.

What is the InChIKey of N-[3-[[2-[6-(cyclopropylamino)pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-methyl-5-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is CJHYNLBRQKAFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9O/c1-20-13-23(16-26(14-20)39-11-9-38(4)10-12-39)31(41)35-25-6-5-21(2)27(17-25)36-30-15-22(3)37-40(30)29-18-28(32-19-33-29)34-24-7-8-24/h5-6,13-19,24,36H,7-12H2,1-4H3,(H,35,41)(H,32,33,34).

What are the key properties of N-[3-[[2-[6-(cyclopropylamino)pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-methyl-5-(4-methylpiperazin-1-yl)benzamide?

N-[3-[[2-[6-(cyclopropylamino)pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-methyl-5-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 551.70 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[6-(cyclopropylamino)pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-methyl-5-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 59173262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).