2-N-[4-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine

C28H31N9 — CID 166035890

About 2-N-[4-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine

2-N-[4-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 166035890) has the molecular formula C28H31N9 and a molecular weight of 493.62 g/mol. Its IUPAC name is 2-N-[4-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
• PubChem CID: 166035890
• Molecular Formula: C28H31N9
• Molecular Weight: 493.62 g/mol
• Exact Mass: 493.27
• IUPAC Name: 2-N-[4-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(CN5CC6CCCC(C5)N6)cc4)n3)n2)n1
• InChI: InChI=1S/C28H31N9/c1-19-4-2-7-24(31-19)27-29-14-12-25(35-27)34-26-13-15-30-28(36-26)33-21-10-8-20(9-11-21)16-37-17-22-5-3-6-23(18-37)32-22/h2,4,7-15,22-23,32H,3,5-6,16-18H2,1H3,(H2,29,30,33,34,35,36)
• InChIKey: KBEKKBAFPFNGMV-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 103.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.62
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine (CID 166035890) is 2-N-[4-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(CN5CC6CCCC(C5)N6)cc4)n3)n2)n1.

What is the InChIKey of 2-N-[4-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

The InChIKey is KBEKKBAFPFNGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9/c1-19-4-2-7-24(31-19)27-29-14-12-25(35-27)34-26-13-15-30-28(36-26)33-21-10-8-20(9-11-21)16-37-17-22-5-3-6-23(18-37)32-22/h2,4,7-15,22-23,32H,3,5-6,16-18H2,1H3,(H2,29,30,33,34,35,36).

What are the key properties of 2-N-[4-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

2-N-[4-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 493.62 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-(3,9-diazabicyclo[3.3.1]nonan-3-ylmethyl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166035890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).