4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-thiophen-2-ylethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C27H31F6N7O5S — CID 87506466

IUPAC4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-thiophen-2-ylethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2nc(C(=O)NCCc3cccs3)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N7OS.2C2HF3O2/c1-14-8-9-17-16(13-14)20(28-18-6-2-3-7-19(18)29-23(24)25)30-21(27-17)22(31)26-11-10-15-5-4-12-32-15;2*3-2(4,5)1(6)7/h4-5,8-9,12-13,18-19H,2-3,6-7,10-11H2,1H3,(H,26,31)(H4,24,25,29)(H,27,28,30);2*(H,6,7)
InChIKeyKVIAMDHDNSACKF-UHFFFAOYSA-N
MW679.64 g/mol
LogP4.24
Rot. Bonds7

About 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-thiophen-2-ylethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-thiophen-2-ylethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87506466) has the molecular formula C27H31F6N7O5S and a molecular weight of 679.64 g/mol. Its IUPAC name is 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-thiophen-2-ylethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-thiophen-2-ylethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87506466
Molecular FormulaC27H31F6N7O5S
Molecular Weight679.64 g/mol
Exact Mass679.20
IUPAC Name4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-thiophen-2-ylethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2nc(C(=O)NCCc3cccs3)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N7OS.2C2HF3O2/c1-14-8-9-17-16(13-14)20(28-18-6-2-3-7-19(18)29-23(24)25)30-21(27-17)22(31)26-11-10-15-5-4-12-32-15;2*3-2(4,5)1(6)7/h4-5,8-9,12-13,18-19H,2-3,6-7,10-11H2,1H3,(H,26,31)(H4,24,25,29)(H,27,28,30);2*(H,6,7)
InChIKeyKVIAMDHDNSACKF-UHFFFAOYSA-N
XLogP4.24
TPSA205.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.64
LogP ≤ 54.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-thiophen-2-ylethyl)quinazoline-2-carboxamide;bis(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 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-thiophen-2-ylethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-thiophen-2-ylethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87506466) is 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-thiophen-2-ylethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-thiophen-2-ylethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-thiophen-2-ylethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1ccc2nc(C(=O)NCCc3cccs3)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-thiophen-2-ylethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KVIAMDHDNSACKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7OS.2C2HF3O2/c1-14-8-9-17-16(13-14)20(28-18-6-2-3-7-19(18)29-23(24)25)30-21(27-17)22(31)26-11-10-15-5-4-12-32-15;2*3-2(4,5)1(6)7/h4-5,8-9,12-13,18-19H,2-3,6-7,10-11H2,1H3,(H,26,31)(H4,24,25,29)(H,27,28,30);2*(H,6,7).
What are the key properties of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-thiophen-2-ylethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-thiophen-2-ylethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 679.64 g/mol, XLogP of 4.24, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-thiophen-2-ylethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87506466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).