Bis(4-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)quinazoline);4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyrimidine;4-(5-methyl-1H-pyrazol-3-yl)-N-phenyl-N-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]pyrimidin-2-amine

C₆₄H₆₅F₃N₂₂ — CID 159623445

About Bis(4-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)quinazoline);4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyrimidine;4-(5-methyl-1H-pyrazol-3-yl)-N-phenyl-N-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]pyrimidin-2-amine

Bis(4-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)quinazoline);4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyrimidine;4-(5-methyl-1H-pyrazol-3-yl)-N-phenyl-N-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 159623445) has the molecular formula C₆₄H₆₅F₃N₂₂ and a molecular weight of 1199.37 g/mol. Its IUPAC name is bis(4-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)quinazoline);4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyrimidine;4-(5-methyl-1H-pyrazol-3-yl)-N-phenyl-N-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: Bis(4-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)quinazoline);4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyrimidine;4-(5-methyl-1H-pyrazol-3-yl)-N-phenyl-N-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 159623445
• Molecular Formula: C₆₄H₆₅F₃N₂₂
• Molecular Weight: 1199.37 g/mol
• Exact Mass: 1198.57
• IUPAC Name: bis(4-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)quinazoline);4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyrimidine;4-(5-methyl-1H-pyrazol-3-yl)-N-phenyl-N-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]pyrimidin-2-amine
• SMILES: CC(C)(C)c1nc(-c2ccncn2)n[nH]1.Cc1c(-c2ncnc3ccccc23)n[nH]c1C(C)(C)C.Cc1c(-c2ncnc3ccccc23)n[nH]c1C(C)(C)C.Cc1cc(-c2ccnc(N(c3ccccc3)c3cc(-c4cc(C(F)(F)F)[nH]n4)ncn3)n2)n[nH]1
• InChI: InChI=1S/C22H16F3N9.2C16H18N4.C10H13N5/c1-13-9-17(31-30-13)15-7-8-26-21(29-15)34(14-5-3-2-4-6-14)20-11-16(27-12-28-20)18-10-19(33-32-18)22(23,24)25;2*1-10-13(19-20-15(10)16(2,3)4)14-11-7-5-6-8-12(11)17-9-18-14;1-10(2,3)9-13-8(14-15-9)7-4-5-11-6-12-7/h2-12H,1H3,(H,30,31)(H,32,33);2*5-9H,1-4H3,(H,19,20);4-6H,1-3H3,(H,13,14,15)
• InChIKey: MOEMTQCCQSDVNP-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 288.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.37
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of Bis(4-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)quinazoline);4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyrimidine;4-(5-methyl-1H-pyrazol-3-yl)-N-phenyl-N-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]pyrimidin-2-amine?

The IUPAC name of Bis(4-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)quinazoline);4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyrimidine;4-(5-methyl-1H-pyrazol-3-yl)-N-phenyl-N-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]pyrimidin-2-amine (CID 159623445) is bis(4-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)quinazoline);4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyrimidine;4-(5-methyl-1H-pyrazol-3-yl)-N-phenyl-N-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]pyrimidin-2-amine.

What is the SMILES notation for Bis(4-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)quinazoline);4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyrimidine;4-(5-methyl-1H-pyrazol-3-yl)-N-phenyl-N-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]pyrimidin-2-amine?

The canonical SMILES for Bis(4-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)quinazoline);4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyrimidine;4-(5-methyl-1H-pyrazol-3-yl)-N-phenyl-N-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]pyrimidin-2-amine is CC(C)(C)c1nc(-c2ccncn2)n[nH]1.Cc1c(-c2ncnc3ccccc23)n[nH]c1C(C)(C)C.Cc1c(-c2ncnc3ccccc23)n[nH]c1C(C)(C)C.Cc1cc(-c2ccnc(N(c3ccccc3)c3cc(-c4cc(C(F)(F)F)[nH]n4)ncn3)n2)n[nH]1.

What is the InChIKey of Bis(4-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)quinazoline);4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyrimidine;4-(5-methyl-1H-pyrazol-3-yl)-N-phenyl-N-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]pyrimidin-2-amine?

The InChIKey is MOEMTQCCQSDVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N9.2C16H18N4.C10H13N5/c1-13-9-17(31-30-13)15-7-8-26-21(29-15)34(14-5-3-2-4-6-14)20-11-16(27-12-28-20)18-10-19(33-32-18)22(23,24)25;2*1-10-13(19-20-15(10)16(2,3)4)14-11-7-5-6-8-12(11)17-9-18-14;1-10(2,3)9-13-8(14-15-9)7-4-5-11-6-12-7/h2-12H,1H3,(H,30,31)(H,32,33);2*5-9H,1-4H3,(H,19,20);4-6H,1-3H3,(H,13,14,15).

What are the key properties of Bis(4-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)quinazoline);4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyrimidine;4-(5-methyl-1H-pyrazol-3-yl)-N-phenyl-N-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]pyrimidin-2-amine?

Bis(4-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)quinazoline);4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyrimidine;4-(5-methyl-1H-pyrazol-3-yl)-N-phenyl-N-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 1199.37 g/mol, XLogP of 13.65, 8 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(4-(5-tert-butyl-4-methyl-1H-pyrazol-3-yl)quinazoline);4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)pyrimidine;4-(5-methyl-1H-pyrazol-3-yl)-N-phenyl-N-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 159623445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159623445 — identifiers, structure, computed properties (public domain)

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