N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine

C₂₆H₂₇N₉ — CID 117078708

About N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine

N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine (PubChem CID 117078708) has the molecular formula C₂₆H₂₇N₉ and a molecular weight of 465.57 g/mol. Its IUPAC name is N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine
• PubChem CID: 117078708
• Molecular Formula: C₂₆H₂₇N₉
• Molecular Weight: 465.57 g/mol
• Exact Mass: 465.24
• IUPAC Name: N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine
• SMILES: Cc1n[nH]c(C)c1-c1cncc(-c2ccnc(Nc3ccc(-n4cnc(C(C)(C)C)n4)cc3)n2)c1
• InChI: InChI=1S/C26H27N9/c1-16-23(17(2)33-32-16)19-12-18(13-27-14-19)22-10-11-28-25(31-22)30-20-6-8-21(9-7-20)35-15-29-24(34-35)26(3,4)5/h6-15H,1-5H3,(H,32,33)(H,28,30,31)
• InChIKey: BDAXTOULGHLMRB-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.57
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine?

The IUPAC name of N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine (CID 117078708) is N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine is Cc1n[nH]c(C)c1-c1cncc(-c2ccnc(Nc3ccc(-n4cnc(C(C)(C)C)n4)cc3)n2)c1.

What is the InChIKey of N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine?

The InChIKey is BDAXTOULGHLMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9/c1-16-23(17(2)33-32-16)19-12-18(13-27-14-19)22-10-11-28-25(31-22)30-20-6-8-21(9-7-20)35-15-29-24(34-35)26(3,4)5/h6-15H,1-5H3,(H,32,33)(H,28,30,31).

What are the key properties of N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine?

N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine has a molecular weight of 465.57 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 117078708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117078708 — identifiers, structure, computed properties (public domain)

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