4-[4-(dimethylamino)phenyl]-N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]pyrimidin-2-amine

C24H29N7 — CID 141246971

About 4-[4-(dimethylamino)phenyl]-N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]pyrimidin-2-amine

4-[4-(dimethylamino)phenyl]-N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]pyrimidin-2-amine (PubChem CID 141246971) has the molecular formula C24H29N7 and a molecular weight of 415.55 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[4-(dimethylamino)phenyl]-N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]pyrimidin-2-amine
• PubChem CID: 141246971
• Molecular Formula: C24H29N7
• Molecular Weight: 415.55 g/mol
• Exact Mass: 415.25
• IUPAC Name: 4-[4-(dimethylamino)phenyl]-N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]pyrimidin-2-amine
• SMILES: Cc1cc(Nc2nccc(-c3ccc(N(C)C)cc3)n2)cnc1N1C[C@@H]2C[C@H]1CN2C
• InChI: InChI=1S/C24H29N7/c1-16-11-18(13-26-23(16)31-15-20-12-21(31)14-30(20)4)27-24-25-10-9-22(28-24)17-5-7-19(8-6-17)29(2)3/h5-11,13,20-21H,12,14-15H2,1-4H3,(H,25,27,28)/t20-,21-/m0/s1
• InChIKey: KFWDIJAUBMDVTJ-SFTDATJTSA-N
• XLogP: 3.55
• TPSA: 60.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.55
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]pyrimidin-2-amine?

The IUPAC name of 4-[4-(dimethylamino)phenyl]-N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]pyrimidin-2-amine (CID 141246971) is 4-[4-(dimethylamino)phenyl]-N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for 4-[4-(dimethylamino)phenyl]-N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]pyrimidin-2-amine is Cc1cc(Nc2nccc(-c3ccc(N(C)C)cc3)n2)cnc1N1C[C@@H]2C[C@H]1CN2C.

What is the InChIKey of 4-[4-(dimethylamino)phenyl]-N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]pyrimidin-2-amine?

The InChIKey is KFWDIJAUBMDVTJ-SFTDATJTSA-N. The full InChI is InChI=1S/C24H29N7/c1-16-11-18(13-26-23(16)31-15-20-12-21(31)14-30(20)4)27-24-25-10-9-22(28-24)17-5-7-19(8-6-17)29(2)3/h5-11,13,20-21H,12,14-15H2,1-4H3,(H,25,27,28)/t20-,21-/m0/s1.

What are the key properties of 4-[4-(dimethylamino)phenyl]-N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]pyrimidin-2-amine?

4-[4-(dimethylamino)phenyl]-N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]pyrimidin-2-amine has a molecular weight of 415.55 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(dimethylamino)phenyl]-N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 141246971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).