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

C26H29F6N7O5S — CID 87505086

IUPAC4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(thiophen-2-ylmethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2nc(C(=O)NCc3cccs3)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N7OS.2C2HF3O2/c1-13-8-9-16-15(11-13)19(27-17-6-2-3-7-18(17)28-22(23)24)29-20(26-16)21(30)25-12-14-5-4-10-31-14;2*3-2(4,5)1(6)7/h4-5,8-11,17-18H,2-3,6-7,12H2,1H3,(H,25,30)(H4,23,24,28)(H,26,27,29);2*(H,6,7)
InChIKeyPZFFEFVWCWMUDP-UHFFFAOYSA-N
MW665.62 g/mol
LogP4.19
Rot. Bonds6

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

4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(thiophen-2-ylmethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87505086) has the molecular formula C26H29F6N7O5S and a molecular weight of 665.62 g/mol. Its IUPAC name is 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(thiophen-2-ylmethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(thiophen-2-ylmethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87505086
Molecular FormulaC26H29F6N7O5S
Molecular Weight665.62 g/mol
Exact Mass665.19
IUPAC Name4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(thiophen-2-ylmethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2nc(C(=O)NCc3cccs3)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N7OS.2C2HF3O2/c1-13-8-9-16-15(11-13)19(27-17-6-2-3-7-18(17)28-22(23)24)29-20(26-16)21(30)25-12-14-5-4-10-31-14;2*3-2(4,5)1(6)7/h4-5,8-11,17-18H,2-3,6-7,12H2,1H3,(H,25,30)(H4,23,24,28)(H,26,27,29);2*(H,6,7)
InChIKeyPZFFEFVWCWMUDP-UHFFFAOYSA-N
XLogP4.19
TPSA205.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.62
LogP ≤ 54.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(thiophen-2-ylmethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(thiophen-2-ylmethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87505086) is 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(thiophen-2-ylmethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(thiophen-2-ylmethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(thiophen-2-ylmethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1ccc2nc(C(=O)NCc3cccs3)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-(thiophen-2-ylmethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PZFFEFVWCWMUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7OS.2C2HF3O2/c1-13-8-9-16-15(11-13)19(27-17-6-2-3-7-18(17)28-22(23)24)29-20(26-16)21(30)25-12-14-5-4-10-31-14;2*3-2(4,5)1(6)7/h4-5,8-11,17-18H,2-3,6-7,12H2,1H3,(H,25,30)(H4,23,24,28)(H,26,27,29);2*(H,6,7).
What are the key properties of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(thiophen-2-ylmethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(thiophen-2-ylmethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 665.62 g/mol, XLogP of 4.19, 6 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-(thiophen-2-ylmethyl)quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87505086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).