5-chloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C29H29ClF6N8O5 — CID 87505323

IUPAC5-chloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2nc(NC(=O)c3cc4cc(Cl)ccc4[nH]3)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27ClN8O.2C2HF3O2/c1-13-6-8-18-16(10-13)22(30-19-4-2-3-5-20(19)31-24(27)28)33-25(32-18)34-23(35)21-12-14-11-15(26)7-9-17(14)29-21;2*3-2(4,5)1(6)7/h6-12,19-20,29H,2-5H2,1H3,(H4,27,28,31)(H2,30,32,33,34,35);2*(H,6,7)
InChIKeyZOSVMLRYKIEBQE-UHFFFAOYSA-N
MW719.04 g/mol
LogP5.59
Rot. Bonds5

About 5-chloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

5-chloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87505323) has the molecular formula C29H29ClF6N8O5 and a molecular weight of 719.04 g/mol. Its IUPAC name is 5-chloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-chloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87505323
Molecular FormulaC29H29ClF6N8O5
Molecular Weight719.04 g/mol
Exact Mass718.19
IUPAC Name5-chloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2nc(NC(=O)c3cc4cc(Cl)ccc4[nH]3)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27ClN8O.2C2HF3O2/c1-13-6-8-18-16(10-13)22(30-19-4-2-3-5-20(19)31-24(27)28)33-25(32-18)34-23(35)21-12-14-11-15(26)7-9-17(14)29-21;2*3-2(4,5)1(6)7/h6-12,19-20,29H,2-5H2,1H3,(H4,27,28,31)(H2,30,32,33,34,35);2*(H,6,7)
InChIKeyZOSVMLRYKIEBQE-UHFFFAOYSA-N
XLogP5.59
TPSA221.70 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.04
LogP ≤ 55.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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 5-chloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-chloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87505323) is 5-chloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-chloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-chloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1ccc2nc(NC(=O)c3cc4cc(Cl)ccc4[nH]3)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 5-chloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZOSVMLRYKIEBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O.2C2HF3O2/c1-13-6-8-18-16(10-13)22(30-19-4-2-3-5-20(19)31-24(27)28)33-25(32-18)34-23(35)21-12-14-11-15(26)7-9-17(14)29-21;2*3-2(4,5)1(6)7/h6-12,19-20,29H,2-5H2,1H3,(H4,27,28,31)(H2,30,32,33,34,35);2*(H,6,7).
What are the key properties of 5-chloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
5-chloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 719.04 g/mol, XLogP of 5.59, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87505323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).