N-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid

C35H42F3N5O4S — CID 158439299

IUPACN-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCC1CCC(CNc2nc(NCC3CCCCC3)c3ccccc3n2)CC1)c1cccc2ccccc12
InChIInChI=1S/C33H41N5O2S.C2HF3O2/c39-41(40,31-16-8-12-27-11-4-5-13-28(27)31)36-23-26-19-17-25(18-20-26)22-35-33-37-30-15-7-6-14-29(30)32(38-33)34-21-24-9-2-1-3-10-24;3-2(4,5)1(6)7/h4-8,11-16,24-26,36H,1-3,9-10,17-23H2,(H2,34,35,37,38);(H,6,7)
InChIKeyUYAPQHKIQCYKHJ-UHFFFAOYSA-N
MW685.81 g/mol
LogP7.61
Rot. Bonds10

About N-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid

N-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 158439299) has the molecular formula C35H42F3N5O4S and a molecular weight of 685.81 g/mol. Its IUPAC name is N-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID158439299
Molecular FormulaC35H42F3N5O4S
Molecular Weight685.81 g/mol
Exact Mass685.29
IUPAC NameN-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCC1CCC(CNc2nc(NCC3CCCCC3)c3ccccc3n2)CC1)c1cccc2ccccc12
InChIInChI=1S/C33H41N5O2S.C2HF3O2/c39-41(40,31-16-8-12-27-11-4-5-13-28(27)31)36-23-26-19-17-25(18-20-26)22-35-33-37-30-15-7-6-14-29(30)32(38-33)34-21-24-9-2-1-3-10-24;3-2(4,5)1(6)7/h4-8,11-16,24-26,36H,1-3,9-10,17-23H2,(H2,34,35,37,38);(H,6,7)
InChIKeyUYAPQHKIQCYKHJ-UHFFFAOYSA-N
XLogP7.61
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.81
LogP ≤ 57.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 162333496
N-[[4-[[[4-(3-fluoroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 157090916
4-tert-butyl-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 159445488
N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-chlorobenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 160929617
4-bromo-N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 160749785
3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 158077538
tert-butyl N-[[2-[[4-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]carbamate;2,2,2-trifluoroacetic acid
CID 161063254
N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 159862743
3,5-dichloro-N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 162311073
N-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane
CID 159875689
N-[[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride
CID 139925329
tert-butyl N-[4-[[2-[[4-[[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid
CID 158340174

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid (CID 158439299) is N-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(NCC1CCC(CNc2nc(NCC3CCCCC3)c3ccccc3n2)CC1)c1cccc2ccccc12.
What is the InChIKey of N-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is UYAPQHKIQCYKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O2S.C2HF3O2/c39-41(40,31-16-8-12-27-11-4-5-13-28(27)31)36-23-26-19-17-25(18-20-26)22-35-33-37-30-15-7-6-14-29(30)32(38-33)34-21-24-9-2-1-3-10-24;3-2(4,5)1(6)7/h4-8,11-16,24-26,36H,1-3,9-10,17-23H2,(H2,34,35,37,38);(H,6,7).
What are the key properties of N-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid?
N-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 685.81 g/mol, XLogP of 7.61, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158439299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).