N-[[4-[[(4-amino-5-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide

C27H31N5O3S — CID 54213933

IUPACN-[[4-[[(4-amino-5-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
SMILESCOc1cccc2nc(NCC3CCC(CNS(=O)(=O)c4cccc5ccccc45)CC3)nc(N)c12
InChIInChI=1S/C27H31N5O3S/c1-35-23-10-5-9-22-25(23)26(28)32-27(31-22)29-16-18-12-14-19(15-13-18)17-30-36(33,34)24-11-4-7-20-6-2-3-8-21(20)24/h2-11,18-19,30H,12-17H2,1H3,(H3,28,29,31,32)
InChIKeyPXUYVFJSYZVBOV-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.57
Rot. Bonds8

About N-[[4-[[(4-amino-5-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide

N-[[4-[[(4-amino-5-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide (PubChem CID 54213933) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is N-[[4-[[(4-amino-5-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-[[(4-amino-5-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
PubChem CID54213933
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC NameN-[[4-[[(4-amino-5-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
SMILESCOc1cccc2nc(NCC3CCC(CNS(=O)(=O)c4cccc5ccccc45)CC3)nc(N)c12
InChIInChI=1S/C27H31N5O3S/c1-35-23-10-5-9-22-25(23)26(28)32-27(31-22)29-16-18-12-14-19(15-13-18)17-30-36(33,34)24-11-4-7-20-6-2-3-8-21(20)24/h2-11,18-19,30H,12-17H2,1H3,(H3,28,29,31,32)
InChIKeyPXUYVFJSYZVBOV-UHFFFAOYSA-N
XLogP4.57
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[4-[[(4-amino-5-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide with MolForge

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Related Compounds

N-[[4-[[(4-amino-8-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide
CID 139925321
N-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide;methane
CID 158498341
N-[[4-[[(4-aminoquinazolin-2-yl)methylamino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
CID 139925377
N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-1-phenylmethanesulfonamide
CID 54336348
N-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 158439299
N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-1-phenylmethanesulfonamide;hydrochloride
CID 67720129
N-[[4-[[[4-[2-(4-methoxyphenyl)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
CID 22254113
N-[[4-[[[4-(3-fluoroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 157090916
4-[[(4-amino-8-methoxyquinazolin-2-yl)amino]methyl]cyclohexane-1-carboxamide
CID 54080981
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-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride
CID 139925329
4-[[(4-amino-5,8-dimethoxyquinazolin-2-yl)amino]methyl]cyclohexane-1-carboxamide
CID 67718379

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(4-amino-5-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[[4-[[(4-amino-5-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide (CID 54213933) is N-[[4-[[(4-amino-5-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[[4-[[(4-amino-5-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[[4-[[(4-amino-5-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide is COc1cccc2nc(NCC3CCC(CNS(=O)(=O)c4cccc5ccccc45)CC3)nc(N)c12.
What is the InChIKey of N-[[4-[[(4-amino-5-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The InChIKey is PXUYVFJSYZVBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-35-23-10-5-9-22-25(23)26(28)32-27(31-22)29-16-18-12-14-19(15-13-18)17-30-36(33,34)24-11-4-7-20-6-2-3-8-21(20)24/h2-11,18-19,30H,12-17H2,1H3,(H3,28,29,31,32).
What are the key properties of N-[[4-[[(4-amino-5-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
N-[[4-[[(4-amino-5-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide has a molecular weight of 505.64 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(4-amino-5-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 54213933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).