[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl-naphthalen-1-ylsulfamic acid;hydrochloride

C26H30ClN5O3S — CID 141246475

IUPAC[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl-naphthalen-1-ylsulfamic acid;hydrochloride
SMILESCl.Nc1nc(NCC2CCC(CN(c3cccc4ccccc34)S(=O)(=O)O)CC2)nc2ccccc12
InChIInChI=1S/C26H29N5O3S.ClH/c27-25-22-9-3-4-10-23(22)29-26(30-25)28-16-18-12-14-19(15-13-18)17-31(35(32,33)34)24-11-5-7-20-6-1-2-8-21(20)24;/h1-11,18-19H,12-17H2,(H,32,33,34)(H3,27,28,29,30);1H
InChIKeyPJLDIIVJEOBFMM-UHFFFAOYSA-N
MW528.08 g/mol
LogP5.31
Rot. Bonds7

About [4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl-naphthalen-1-ylsulfamic acid;hydrochloride

[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl-naphthalen-1-ylsulfamic acid;hydrochloride (PubChem CID 141246475) has the molecular formula C26H30ClN5O3S and a molecular weight of 528.08 g/mol. Its IUPAC name is [4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl-naphthalen-1-ylsulfamic acid;hydrochloride.

Molecular Properties

Compound Name[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl-naphthalen-1-ylsulfamic acid;hydrochloride
PubChem CID141246475
Molecular FormulaC26H30ClN5O3S
Molecular Weight528.08 g/mol
Exact Mass527.18
IUPAC Name[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl-naphthalen-1-ylsulfamic acid;hydrochloride
SMILESCl.Nc1nc(NCC2CCC(CN(c3cccc4ccccc34)S(=O)(=O)O)CC2)nc2ccccc12
InChIInChI=1S/C26H29N5O3S.ClH/c27-25-22-9-3-4-10-23(22)29-26(30-25)28-16-18-12-14-19(15-13-18)17-31(35(32,33)34)24-11-5-7-20-6-1-2-8-21(20)24;/h1-11,18-19H,12-17H2,(H,32,33,34)(H3,27,28,29,30);1H
InChIKeyPJLDIIVJEOBFMM-UHFFFAOYSA-N
XLogP5.31
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.08
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl-naphthalen-1-ylsulfamic acid;hydrochloride with MolForge

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Related Compounds

N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-1-phenylmethanesulfonamide;hydrochloride
CID 67720129
N-[[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-1-phenylmethanesulfonamide
CID 54336348
N-[[4-[[(4-amino-5-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
CID 54213933
2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]quinazoline-2,4-diamine
CID 133486693
2-N-[(1-butylsulfonylpyrrolidin-3-yl)methyl]quinazoline-2,4-diamine
CID 126798090
N-[[4-[[(4-aminoquinazolin-2-yl)methylamino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
CID 139925377
N-[[5-[[(4-aminoquinazolin-2-yl)amino]methyl]-1-benzylpiperidin-2-yl]methyl]benzenesulfonamide
CID 70183084
4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide
CID 68850271
N-[[4-[[(4-amino-8-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide
CID 139925321
N-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 158439299
4-N-(cyclopropylmethyl)-2-N-ethylquinazoline-2,4-diamine
CID 80770778
4-N,4-N-dimethyl-2-N-[[4-[(naphthalen-1-ylsulfanylamino)methyl]cyclohexyl]methyl]quinazoline-2,4-diamine
CID 142230861

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl-naphthalen-1-ylsulfamic acid;hydrochloride?
The IUPAC name of [4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl-naphthalen-1-ylsulfamic acid;hydrochloride (CID 141246475) is [4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl-naphthalen-1-ylsulfamic acid;hydrochloride.
What is the SMILES notation for [4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl-naphthalen-1-ylsulfamic acid;hydrochloride?
The canonical SMILES for [4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl-naphthalen-1-ylsulfamic acid;hydrochloride is Cl.Nc1nc(NCC2CCC(CN(c3cccc4ccccc34)S(=O)(=O)O)CC2)nc2ccccc12.
What is the InChIKey of [4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl-naphthalen-1-ylsulfamic acid;hydrochloride?
The InChIKey is PJLDIIVJEOBFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S.ClH/c27-25-22-9-3-4-10-23(22)29-26(30-25)28-16-18-12-14-19(15-13-18)17-31(35(32,33)34)24-11-5-7-20-6-1-2-8-21(20)24;/h1-11,18-19H,12-17H2,(H,32,33,34)(H3,27,28,29,30);1H.
What are the key properties of [4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl-naphthalen-1-ylsulfamic acid;hydrochloride?
[4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl-naphthalen-1-ylsulfamic acid;hydrochloride has a molecular weight of 528.08 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-aminoquinazolin-2-yl)amino]methyl]cyclohexyl]methyl-naphthalen-1-ylsulfamic acid;hydrochloride is sourced from PubChem (CID 141246475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).