2-[2-[[6-methyl-2-(1,3-thiazolidine-3-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;bis(2,2,2-trifluoroacetic acid)

C24H29F6N7O5S — CID 87505572

IUPAC2-[2-[[6-methyl-2-(1,3-thiazolidine-3-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2nc(C(=O)N3CCSC3)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N7OS.2C2HF3O2/c1-12-6-7-14-13(10-12)17(24-15-4-2-3-5-16(15)25-20(21)22)26-18(23-14)19(28)27-8-9-29-11-27;2*3-2(4,5)1(6)7/h6-7,10,15-16H,2-5,8-9,11H2,1H3,(H4,21,22,25)(H,23,24,26);2*(H,6,7)
InChIKeyTWZORFUUPCHUEC-UHFFFAOYSA-N
MW641.60 g/mol
LogP3.35
Rot. Bonds4

About 2-[2-[[6-methyl-2-(1,3-thiazolidine-3-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;bis(2,2,2-trifluoroacetic acid)

2-[2-[[6-methyl-2-(1,3-thiazolidine-3-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87505572) has the molecular formula C24H29F6N7O5S and a molecular weight of 641.60 g/mol. Its IUPAC name is 2-[2-[[6-methyl-2-(1,3-thiazolidine-3-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-[[6-methyl-2-(1,3-thiazolidine-3-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87505572
Molecular FormulaC24H29F6N7O5S
Molecular Weight641.60 g/mol
Exact Mass641.19
IUPAC Name2-[2-[[6-methyl-2-(1,3-thiazolidine-3-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2nc(C(=O)N3CCSC3)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N7OS.2C2HF3O2/c1-12-6-7-14-13(10-12)17(24-15-4-2-3-5-16(15)25-20(21)22)26-18(23-14)19(28)27-8-9-29-11-27;2*3-2(4,5)1(6)7/h6-7,10,15-16H,2-5,8-9,11H2,1H3,(H4,21,22,25)(H,23,24,26);2*(H,6,7)
InChIKeyTWZORFUUPCHUEC-UHFFFAOYSA-N
XLogP3.35
TPSA197.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.60
LogP ≤ 53.35
H-Bond Donors ≤ 55
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 2-[2-[[6-methyl-2-(1,3-thiazolidine-3-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[2-[[6-methyl-2-(1,3-thiazolidine-3-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;bis(2,2,2-trifluoroacetic acid) (CID 87505572) is 2-[2-[[6-methyl-2-(1,3-thiazolidine-3-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[2-[[6-methyl-2-(1,3-thiazolidine-3-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[2-[[6-methyl-2-(1,3-thiazolidine-3-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc2nc(C(=O)N3CCSC3)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 2-[2-[[6-methyl-2-(1,3-thiazolidine-3-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is TWZORFUUPCHUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7OS.2C2HF3O2/c1-12-6-7-14-13(10-12)17(24-15-4-2-3-5-16(15)25-20(21)22)26-18(23-14)19(28)27-8-9-29-11-27;2*3-2(4,5)1(6)7/h6-7,10,15-16H,2-5,8-9,11H2,1H3,(H4,21,22,25)(H,23,24,26);2*(H,6,7).
What are the key properties of 2-[2-[[6-methyl-2-(1,3-thiazolidine-3-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;bis(2,2,2-trifluoroacetic acid)?
2-[2-[[6-methyl-2-(1,3-thiazolidine-3-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 641.60 g/mol, XLogP of 3.35, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-methyl-2-(1,3-thiazolidine-3-carbonyl)quinazolin-4-yl]amino]cyclohexyl]guanidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87505572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).