4-methyl-2-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide

C29H34N7O+ — CID 123431384

About 4-methyl-2-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide

4-methyl-2-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide (PubChem CID 123431384) has the molecular formula C29H34N7O+ and a molecular weight of 496.64 g/mol. Its IUPAC name is 4-methyl-2-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 4-methyl-2-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
• PubChem CID: 123431384
• Molecular Formula: C29H34N7O+
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.28
• IUPAC Name: 4-methyl-2-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
• SMILES: CCCN1CCC=C(c2ccc(Nc3nc(Nc4cc(C)ccc4C(N)=O)c4cc[nH]c4[nH+]3)c(C)c2)C1
• InChI: InChI=1S/C29H33N7O/c1-4-13-36-14-5-6-21(17-36)20-8-10-24(19(3)16-20)33-29-34-27-23(11-12-31-27)28(35-29)32-25-15-18(2)7-9-22(25)26(30)37/h6-12,15-16H,4-5,13-14,17H2,1-3H3,(H2,30,37)(H3,31,32,33,34,35)/p+1
• InChIKey: FJHKQCGMJVIECT-UHFFFAOYSA-O
• XLogP: 5.08
• TPSA: 113.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?

The IUPAC name of 4-methyl-2-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide (CID 123431384) is 4-methyl-2-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide.

What is the SMILES notation for 4-methyl-2-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?

The canonical SMILES for 4-methyl-2-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide is CCCN1CCC=C(c2ccc(Nc3nc(Nc4cc(C)ccc4C(N)=O)c4cc[nH]c4[nH+]3)c(C)c2)C1.

What is the InChIKey of 4-methyl-2-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?

The InChIKey is FJHKQCGMJVIECT-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H33N7O/c1-4-13-36-14-5-6-21(17-36)20-8-10-24(19(3)16-20)33-29-34-27-23(11-12-31-27)28(35-29)32-25-15-18(2)7-9-22(25)26(30)37/h6-12,15-16H,4-5,13-14,17H2,1-3H3,(H2,30,37)(H3,31,32,33,34,35)/p+1.

What are the key properties of 4-methyl-2-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide?

4-methyl-2-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide has a molecular weight of 496.64 g/mol, XLogP of 5.08, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide is sourced from PubChem (CID 123431384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).