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

C25H27N9 — CID 166035624

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

4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]pyrimidine-2,4-diamine (PubChem CID 166035624) has the molecular formula C25H27N9 and a molecular weight of 453.55 g/mol. Its IUPAC name is 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 166035624
• Molecular Formula: C25H27N9
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.24
• IUPAC Name: 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]pyrimidine-2,4-diamine
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(NC[C@H]5CCCN5)cc4)n3)n2)n1
• InChI: InChI=1S/C25H27N9/c1-17-4-2-6-21(30-17)24-27-14-11-22(33-24)32-23-12-15-28-25(34-23)31-19-9-7-18(8-10-19)29-16-20-5-3-13-26-20/h2,4,6-12,14-15,20,26,29H,3,5,13,16H2,1H3,(H2,27,28,31,32,33,34)/t20-/m1/s1
• InChIKey: CEWMEQOAVMVHQS-HXUWFJFHSA-N
• XLogP: 4.29
• TPSA: 112.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	4.29
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-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]pyrimidine-2,4-diamine (CID 166035624) is 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]pyrimidine-2,4-diamine.

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

The canonical SMILES for 4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]pyrimidine-2,4-diamine is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(NC[C@H]5CCCN5)cc4)n3)n2)n1.

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

The InChIKey is CEWMEQOAVMVHQS-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27N9/c1-17-4-2-6-21(30-17)24-27-14-11-22(33-24)32-23-12-15-28-25(34-23)31-19-9-7-18(8-10-19)29-16-20-5-3-13-26-20/h2,4,6-12,14-15,20,26,29H,3,5,13,16H2,1H3,(H2,27,28,31,32,33,34)/t20-/m1/s1.

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

4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]pyrimidine-2,4-diamine has a molecular weight of 453.55 g/mol, XLogP of 4.29, 8 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-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166035624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).