5-(dimethylamino)-N-[[4-[[[4-[methyl(2-pyridin-2-ylethyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;methane

C37H47N7O2S — CID 158820258

IUPAC5-(dimethylamino)-N-[[4-[[[4-[methyl(2-pyridin-2-ylethyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;methane
SMILESC.CN(C)c1cccc2c(S(=O)(=O)NCC3CCC(CNc4nc(N(C)CCc5ccccn5)c5ccccc5n4)CC3)cccc12
InChIInChI=1S/C36H43N7O2S.CH4/c1-42(2)33-15-8-13-30-29(33)12-9-16-34(30)46(44,45)39-25-27-19-17-26(18-20-27)24-38-36-40-32-14-5-4-11-31(32)35(41-36)43(3)23-21-28-10-6-7-22-37-28;/h4-16,22,26-27,39H,17-21,23-25H2,1-3H3,(H,38,40,41);1H4
InChIKeyIVTUYQHKGJXITM-UHFFFAOYSA-N
MW653.90 g/mol
LogP6.76
Rot. Bonds12

About 5-(dimethylamino)-N-[[4-[[[4-[methyl(2-pyridin-2-ylethyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;methane

5-(dimethylamino)-N-[[4-[[[4-[methyl(2-pyridin-2-ylethyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;methane (PubChem CID 158820258) has the molecular formula C37H47N7O2S and a molecular weight of 653.90 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[[4-[[[4-[methyl(2-pyridin-2-ylethyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;methane.

Molecular Properties

Compound Name5-(dimethylamino)-N-[[4-[[[4-[methyl(2-pyridin-2-ylethyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;methane
PubChem CID158820258
Molecular FormulaC37H47N7O2S
Molecular Weight653.90 g/mol
Exact Mass653.35
IUPAC Name5-(dimethylamino)-N-[[4-[[[4-[methyl(2-pyridin-2-ylethyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;methane
SMILESC.CN(C)c1cccc2c(S(=O)(=O)NCC3CCC(CNc4nc(N(C)CCc5ccccn5)c5ccccc5n4)CC3)cccc12
InChIInChI=1S/C36H43N7O2S.CH4/c1-42(2)33-15-8-13-30-29(33)12-9-16-34(30)46(44,45)39-25-27-19-17-26(18-20-27)24-38-36-40-32-14-5-4-11-31(32)35(41-36)43(3)23-21-28-10-6-7-22-37-28;/h4-16,22,26-27,39H,17-21,23-25H2,1-3H3,(H,38,40,41);1H4
InChIKeyIVTUYQHKGJXITM-UHFFFAOYSA-N
XLogP6.76
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.90
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(dimethylamino)-N-[[4-[[[4-[methyl(2-pyridin-2-ylethyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-[[4-[[[4-[methyl(2-pyridin-2-ylethyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;methane?
The IUPAC name of 5-(dimethylamino)-N-[[4-[[[4-[methyl(2-pyridin-2-ylethyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;methane (CID 158820258) is 5-(dimethylamino)-N-[[4-[[[4-[methyl(2-pyridin-2-ylethyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;methane.
What is the SMILES notation for 5-(dimethylamino)-N-[[4-[[[4-[methyl(2-pyridin-2-ylethyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;methane?
The canonical SMILES for 5-(dimethylamino)-N-[[4-[[[4-[methyl(2-pyridin-2-ylethyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;methane is C.CN(C)c1cccc2c(S(=O)(=O)NCC3CCC(CNc4nc(N(C)CCc5ccccn5)c5ccccc5n4)CC3)cccc12.
What is the InChIKey of 5-(dimethylamino)-N-[[4-[[[4-[methyl(2-pyridin-2-ylethyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;methane?
The InChIKey is IVTUYQHKGJXITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O2S.CH4/c1-42(2)33-15-8-13-30-29(33)12-9-16-34(30)46(44,45)39-25-27-19-17-26(18-20-27)24-38-36-40-32-14-5-4-11-31(32)35(41-36)43(3)23-21-28-10-6-7-22-37-28;/h4-16,22,26-27,39H,17-21,23-25H2,1-3H3,(H,38,40,41);1H4.
What are the key properties of 5-(dimethylamino)-N-[[4-[[[4-[methyl(2-pyridin-2-ylethyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;methane?
5-(dimethylamino)-N-[[4-[[[4-[methyl(2-pyridin-2-ylethyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;methane has a molecular weight of 653.90 g/mol, XLogP of 6.76, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-N-[[4-[[[4-[methyl(2-pyridin-2-ylethyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;methane is sourced from PubChem (CID 158820258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).