2-[2-[[6-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)

C31H35F9N10O7 — CID 157060658

IUPAC2-[2-[[6-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2nc(C(=O)N3CCN(c4ncccn4)CC3)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N10O.3C2HF3O2/c1-16-7-8-18-17(15-16)21(31-19-5-2-3-6-20(19)32-24(26)27)33-22(30-18)23(36)34-11-13-35(14-12-34)25-28-9-4-10-29-25;3*3-2(4,5)1(6)7/h4,7-10,15,19-20H,2-3,5-6,11-14H2,1H3,(H4,26,27,32)(H,30,31,33);3*(H,6,7)
InChIKeyABHHOXLYHOFNCR-UHFFFAOYSA-N
MW830.67 g/mol
LogP3.59
Rot. Bonds5

About 2-[2-[[6-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)

2-[2-[[6-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 157060658) has the molecular formula C31H35F9N10O7 and a molecular weight of 830.67 g/mol. Its IUPAC name is 2-[2-[[6-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-[[6-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)
PubChem CID157060658
Molecular FormulaC31H35F9N10O7
Molecular Weight830.67 g/mol
Exact Mass830.25
IUPAC Name2-[2-[[6-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2nc(C(=O)N3CCN(c4ncccn4)CC3)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N10O.3C2HF3O2/c1-16-7-8-18-17(15-16)21(31-19-5-2-3-6-20(19)32-24(26)27)33-22(30-18)23(36)34-11-13-35(14-12-34)25-28-9-4-10-29-25;3*3-2(4,5)1(6)7/h4,7-10,15,19-20H,2-3,5-6,11-14H2,1H3,(H4,26,27,32)(H,30,31,33);3*(H,6,7)
InChIKeyABHHOXLYHOFNCR-UHFFFAOYSA-N
XLogP3.59
TPSA263.44 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.67
LogP ≤ 53.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-[[6-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;tris(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[2-[[6-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;tris(2,2,2-trifluoroacetic acid) (CID 157060658) is 2-[2-[[6-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[2-[[6-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[2-[[6-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;tris(2,2,2-trifluoroacetic acid) is Cc1ccc2nc(C(=O)N3CCN(c4ncccn4)CC3)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[[6-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is ABHHOXLYHOFNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N10O.3C2HF3O2/c1-16-7-8-18-17(15-16)21(31-19-5-2-3-6-20(19)32-24(26)27)33-22(30-18)23(36)34-11-13-35(14-12-34)25-28-9-4-10-29-25;3*3-2(4,5)1(6)7/h4,7-10,15,19-20H,2-3,5-6,11-14H2,1H3,(H4,26,27,32)(H,30,31,33);3*(H,6,7).
What are the key properties of 2-[2-[[6-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)?
2-[2-[[6-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 830.67 g/mol, XLogP of 3.59, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157060658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).