4-N-[2-(1-aminoethenyl)-3-pyridinyl]-5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)ethenyl]phenyl]phenyl]pyrimidine-2,4-diamine

C28H28ClN7O — CID 89203301

About 4-N-[2-(1-aminoethenyl)-3-pyridinyl]-5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)ethenyl]phenyl]phenyl]pyrimidine-2,4-diamine

4-N-[2-(1-aminoethenyl)-3-pyridinyl]-5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)ethenyl]phenyl]phenyl]pyrimidine-2,4-diamine (PubChem CID 89203301) has the molecular formula C28H28ClN7O and a molecular weight of 514.03 g/mol. Its IUPAC name is 4-N-[2-(1-aminoethenyl)-3-pyridinyl]-5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)ethenyl]phenyl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-(1-aminoethenyl)-3-pyridinyl]-5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)ethenyl]phenyl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 89203301
• Molecular Formula: C28H28ClN7O
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.20
• IUPAC Name: 4-N-[2-(1-aminoethenyl)-3-pyridinyl]-5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)ethenyl]phenyl]phenyl]pyrimidine-2,4-diamine
• SMILES: C=C(NC)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cccnc4C(=C)N)n3)cc2C)cc1
• InChI: InChI=1S/C28H28ClN7O/c1-16-13-24(25(37-5)14-21(16)20-10-8-19(9-11-20)18(3)31-4)35-28-33-15-22(29)27(36-28)34-23-7-6-12-32-26(23)17(2)30/h6-15,31H,2-3,30H2,1,4-5H3,(H2,33,34,35,36)
• InChIKey: XTUSVXBUIDLSPH-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 110.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(1-aminoethenyl)-3-pyridinyl]-5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)ethenyl]phenyl]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[2-(1-aminoethenyl)-3-pyridinyl]-5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)ethenyl]phenyl]phenyl]pyrimidine-2,4-diamine (CID 89203301) is 4-N-[2-(1-aminoethenyl)-3-pyridinyl]-5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)ethenyl]phenyl]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[2-(1-aminoethenyl)-3-pyridinyl]-5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)ethenyl]phenyl]phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[2-(1-aminoethenyl)-3-pyridinyl]-5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)ethenyl]phenyl]phenyl]pyrimidine-2,4-diamine is C=C(NC)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cccnc4C(=C)N)n3)cc2C)cc1.

What is the InChIKey of 4-N-[2-(1-aminoethenyl)-3-pyridinyl]-5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)ethenyl]phenyl]phenyl]pyrimidine-2,4-diamine?

The InChIKey is XTUSVXBUIDLSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O/c1-16-13-24(25(37-5)14-21(16)20-10-8-19(9-11-20)18(3)31-4)35-28-33-15-22(29)27(36-28)34-23-7-6-12-32-26(23)17(2)30/h6-15,31H,2-3,30H2,1,4-5H3,(H2,33,34,35,36).

What are the key properties of 4-N-[2-(1-aminoethenyl)-3-pyridinyl]-5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)ethenyl]phenyl]phenyl]pyrimidine-2,4-diamine?

4-N-[2-(1-aminoethenyl)-3-pyridinyl]-5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)ethenyl]phenyl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 514.03 g/mol, XLogP of 6.12, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(1-aminoethenyl)-3-pyridinyl]-5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)ethenyl]phenyl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 89203301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).