5-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[(2-methylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine

C28H28N10 — CID 155319788

About 5-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[(2-methylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine

5-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[(2-methylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine (PubChem CID 155319788) has the molecular formula C28H28N10 and a molecular weight of 504.60 g/mol. Its IUPAC name is 5-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[(2-methylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 5-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[(2-methylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine
• PubChem CID: 155319788
• Molecular Formula: C28H28N10
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.25
• IUPAC Name: 5-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[(2-methylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine
• SMILES: Cc1ncc(CN2C3CC2CN(c2ccc(-c4nc(N)c5c(-c6cc(C)[nH]n6)cccc5n4)cn2)C3)cn1
• InChI: InChI=1S/C28H28N10/c1-16-8-24(36-35-16)22-4-3-5-23-26(22)27(29)34-28(33-23)19-6-7-25(32-12-19)37-14-20-9-21(15-37)38(20)13-18-10-30-17(2)31-11-18/h3-8,10-12,20-21H,9,13-15H2,1-2H3,(H,35,36)(H2,29,33,34)
• InChIKey: OJUDYLAXHKSQSW-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 125.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.60
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[(2-methylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine?

The IUPAC name of 5-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[(2-methylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine (CID 155319788) is 5-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[(2-methylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine.

What is the SMILES notation for 5-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[(2-methylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine?

The canonical SMILES for 5-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[(2-methylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine is Cc1ncc(CN2C3CC2CN(c2ccc(-c4nc(N)c5c(-c6cc(C)[nH]n6)cccc5n4)cn2)C3)cn1.

What is the InChIKey of 5-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[(2-methylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine?

The InChIKey is OJUDYLAXHKSQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N10/c1-16-8-24(36-35-16)22-4-3-5-23-26(22)27(29)34-28(33-23)19-6-7-25(32-12-19)37-14-20-9-21(15-37)38(20)13-18-10-30-17(2)31-11-18/h3-8,10-12,20-21H,9,13-15H2,1-2H3,(H,35,36)(H2,29,33,34).

What are the key properties of 5-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[(2-methylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine?

5-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[(2-methylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine has a molecular weight of 504.60 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[(2-methylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 155319788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).