2-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

C28H36F3N11O3 — CID 169052432

About 2-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 169052432) has the molecular formula C28H36F3N11O3 and a molecular weight of 631.66 g/mol. Its IUPAC name is 2-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
• PubChem CID: 169052432
• Molecular Formula: C28H36F3N11O3
• Molecular Weight: 631.66 g/mol
• Exact Mass: 631.30
• IUPAC Name: 2-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
• SMILES: C[C@@H]1CN(c2ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2cnc(N)nc2C(F)(F)F)CCN1C
• InChI: InChI=1S/C28H36F3N11O3/c1-18-16-41(9-8-39(18)2)23-5-4-19(14-21(23)35-25(43)20-15-34-27(32)36-24(20)28(29,30)31)42-17-22(37-38-42)26(44)33-6-3-7-40-10-12-45-13-11-40/h4-5,14-15,17-18H,3,6-13,16H2,1-2H3,(H,33,44)(H,35,43)(H2,32,34,36)/t18-/m1/s1
• InChIKey: NCTWWVQXTWCNPA-GOSISDBHSA-N
• XLogP: 1.50
• TPSA: 159.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.66
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?

The IUPAC name of 2-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 169052432) is 2-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 2-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?

The canonical SMILES for 2-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is C[C@@H]1CN(c2ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2cnc(N)nc2C(F)(F)F)CCN1C.

What is the InChIKey of 2-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?

The InChIKey is NCTWWVQXTWCNPA-GOSISDBHSA-N. The full InChI is InChI=1S/C28H36F3N11O3/c1-18-16-41(9-8-39(18)2)23-5-4-19(14-21(23)35-25(43)20-15-34-27(32)36-24(20)28(29,30)31)42-17-22(37-38-42)26(44)33-6-3-7-40-10-12-45-13-11-40/h4-5,14-15,17-18H,3,6-13,16H2,1-2H3,(H,33,44)(H,35,43)(H2,32,34,36)/t18-/m1/s1.

What are the key properties of 2-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?

2-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 631.66 g/mol, XLogP of 1.50, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 169052432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).