N-[[4-[[(4-amino-8-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide

C27H31N5O3S — CID 139925321

IUPACN-[[4-[[(4-amino-8-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide
SMILESCOc1cccc2c(N)nc(NCC3CCC(CNS(=O)(=O)c4ccc5ccccc5c4)CC3)nc12
InChIInChI=1S/C27H31N5O3S/c1-35-24-8-4-7-23-25(24)31-27(32-26(23)28)29-16-18-9-11-19(12-10-18)17-30-36(33,34)22-14-13-20-5-2-3-6-21(20)15-22/h2-8,13-15,18-19,30H,9-12,16-17H2,1H3,(H3,28,29,31,32)
InChIKeyCOPOPQKUONIVQW-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.57
Rot. Bonds8

About N-[[4-[[(4-amino-8-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide

N-[[4-[[(4-amino-8-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide (PubChem CID 139925321) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is N-[[4-[[(4-amino-8-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-[[(4-amino-8-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide
PubChem CID139925321
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC NameN-[[4-[[(4-amino-8-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide
SMILESCOc1cccc2c(N)nc(NCC3CCC(CNS(=O)(=O)c4ccc5ccccc5c4)CC3)nc12
InChIInChI=1S/C27H31N5O3S/c1-35-24-8-4-7-23-25(24)31-27(32-26(23)28)29-16-18-9-11-19(12-10-18)17-30-36(33,34)22-14-13-20-5-2-3-6-21(20)15-22/h2-8,13-15,18-19,30H,9-12,16-17H2,1H3,(H3,28,29,31,32)
InChIKeyCOPOPQKUONIVQW-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-8-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide with MolForge

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Related Compounds

N-[[4-[[(4-amino-5-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
CID 54213933
4-[[(4-amino-8-methoxyquinazolin-2-yl)amino]methyl]cyclohexane-1-carboxamide
CID 54080981
2-N-[[3-(aminomethyl)cyclohexyl]methyl]-8-methoxyquinazoline-2,4-diamine
CID 67720046
N-[[4-(aminomethyl)cyclohexyl]methyl]naphthalene-2-sulfonamide
CID 20599120
N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-1-phenylmethanesulfonamide
CID 54336348
4-amino-N-(cyclopropylmethyl)-3-methoxybenzenesulfonamide
CID 81438601
N-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide;methane
CID 158498341
N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-1-phenylmethanesulfonamide;hydrochloride
CID 67720129
ethyl 4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylate
CID 155295839
N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]naphthalene-2-sulfonamide
CID 126468259
N-[[4-[[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]-4-fluorobenzenesulfonamide
CID 12072017
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-8-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[[4-[[(4-amino-8-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide (CID 139925321) is N-[[4-[[(4-amino-8-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[[4-[[(4-amino-8-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[[4-[[(4-amino-8-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide is COc1cccc2c(N)nc(NCC3CCC(CNS(=O)(=O)c4ccc5ccccc5c4)CC3)nc12.
What is the InChIKey of N-[[4-[[(4-amino-8-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide?
The InChIKey is COPOPQKUONIVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-35-24-8-4-7-23-25(24)31-27(32-26(23)28)29-16-18-9-11-19(12-10-18)17-30-36(33,34)22-14-13-20-5-2-3-6-21(20)15-22/h2-8,13-15,18-19,30H,9-12,16-17H2,1H3,(H3,28,29,31,32).
What are the key properties of N-[[4-[[(4-amino-8-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide?
N-[[4-[[(4-amino-8-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-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-8-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 139925321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).