N-[[4-[[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide

C31H33N5O2S — CID 18511315

IUPACN-[[4-[[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
SMILESCc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)c2[nH]c(-c3ccccc3)cc2n1
InChIInChI=1S/C31H33N5O2S/c1-21-34-28-18-27(25-9-3-2-4-10-25)36-30(28)31(35-21)32-19-22-14-16-23(17-15-22)20-33-39(37,38)29-13-7-11-24-8-5-6-12-26(24)29/h2-13,18,22-23,33,36H,14-17,19-20H2,1H3,(H,32,34,35)
InChIKeyINICDTOBQVDTSG-UHFFFAOYSA-N
MW539.71 g/mol
LogP6.28
Rot. Bonds8

About N-[[4-[[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide

N-[[4-[[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide (PubChem CID 18511315) has the molecular formula C31H33N5O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is N-[[4-[[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-[[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
PubChem CID18511315
Molecular FormulaC31H33N5O2S
Molecular Weight539.71 g/mol
Exact Mass539.24
IUPAC NameN-[[4-[[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
SMILESCc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)c2[nH]c(-c3ccccc3)cc2n1
InChIInChI=1S/C31H33N5O2S/c1-21-34-28-18-27(25-9-3-2-4-10-25)36-30(28)31(35-21)32-19-22-14-16-23(17-15-22)20-33-39(37,38)29-13-7-11-24-8-5-6-12-26(24)29/h2-13,18,22-23,33,36H,14-17,19-20H2,1H3,(H,32,34,35)
InChIKeyINICDTOBQVDTSG-UHFFFAOYSA-N
XLogP6.28
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.71
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[4-[[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide with MolForge

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Related Compounds

N-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 11443242
N-[[1-ethyl-5-[[(2-methylquinolin-4-yl)amino]methyl]piperidin-2-yl]methyl]naphthalene-1-sulfonamide
CID 10164101
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)methylamino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
CID 139925377
N-[[4-[[(4-amino-5-methoxyquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
CID 54213933
N-[[4-[(4-anilinoquinazolin-2-yl)amino]cyclohexyl]methyl]naphthalene-1-sulfonamide;hydrochloride
CID 139925329
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]naphthalene-1-sulfonamide
CID 121108399
N-[[4-[[[4-(3-fluoroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 157090916
N-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 162333496
[4-[[(5-acetamidonaphthalen-1-yl)sulfonylamino]methyl]cyclohexyl]methylcarbamic acid
CID 69028182
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-benzylnaphthalene-1-sulfonamide
CID 3844256

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[[4-[[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide (CID 18511315) is N-[[4-[[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[[4-[[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[[4-[[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide is Cc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)c2[nH]c(-c3ccccc3)cc2n1.
What is the InChIKey of N-[[4-[[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The InChIKey is INICDTOBQVDTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2S/c1-21-34-28-18-27(25-9-3-2-4-10-25)36-30(28)31(35-21)32-19-22-14-16-23(17-15-22)20-33-39(37,38)29-13-7-11-24-8-5-6-12-26(24)29/h2-13,18,22-23,33,36H,14-17,19-20H2,1H3,(H,32,34,35).
What are the key properties of N-[[4-[[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
N-[[4-[[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide has a molecular weight of 539.71 g/mol, XLogP of 6.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 18511315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).