4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine

C24H25N9 — CID 157371523

About 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine

4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine (PubChem CID 157371523) has the molecular formula C24H25N9 and a molecular weight of 439.53 g/mol. Its IUPAC name is 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 157371523
• Molecular Formula: C24H25N9
• Molecular Weight: 439.53 g/mol
• Exact Mass: 439.22
• IUPAC Name: 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N[C@@H]5CCNC5)cc4)n3)n2)n1
• InChI: InChI=1S/C24H25N9/c1-16-3-2-4-20(28-16)23-26-13-10-21(32-23)31-22-11-14-27-24(33-22)30-18-7-5-17(6-8-18)29-19-9-12-25-15-19/h2-8,10-11,13-14,19,25,29H,9,12,15H2,1H3,(H2,26,27,30,31,32,33)/t19-/m1/s1
• InChIKey: BJUYAYXDXZVWEQ-LJQANCHMSA-N
• XLogP: 3.90
• TPSA: 112.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.53
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine (CID 157371523) is 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N[C@@H]5CCNC5)cc4)n3)n2)n1.

What is the InChIKey of 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine?

The InChIKey is BJUYAYXDXZVWEQ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25N9/c1-16-3-2-4-20(28-16)23-26-13-10-21(32-23)31-22-11-14-27-24(33-22)30-18-7-5-17(6-8-18)29-19-9-12-25-15-19/h2-8,10-11,13-14,19,25,29H,9,12,15H2,1H3,(H2,26,27,30,31,32,33)/t19-/m1/s1.

What are the key properties of 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine?

4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine has a molecular weight of 439.53 g/mol, XLogP of 3.90, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(3R)-pyrrolidin-3-yl]amino]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 157371523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).