5-(4-amino-5-phenylquinazolin-2-yl)-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide;2-(chloromethyl)pyridine;hydrochloride

C58H58Cl2N12O4S2 — CID 162252305

IUPAC5-(4-amino-5-phenylquinazolin-2-yl)-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide;2-(chloromethyl)pyridine;hydrochloride
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2nc(N)c3c(-c4ccccc4)cccc3n2)c1.CC(C)(C)NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1.Cl.ClCc1ccccn1
InChIInChI=1S/C29H28N6O2S.C23H23N5O2S.C6H6ClN.ClH/c1-29(2,3)35-38(36,37)23-16-21(17-30-19-23)27-33-25-14-9-13-24(20-10-5-4-6-11-20)26(25)28(34-27)32-18-22-12-7-8-15-31-22;1-23(2,3)28-31(29,30)17-12-16(13-25-14-17)22-26-19-11-7-10-18(20(19)21(24)27-22)15-8-5-4-6-9-15;7-5-6-3-1-2-4-8-6;/h4-17,19,35H,18H2,1-3H3,(H,32,33,34);4-14,28H,1-3H3,(H2,24,26,27);1-4H,5H2;1H
InChIKeyCNBJRQRERORUPJ-UHFFFAOYSA-N
MW1122.22 g/mol
LogP11.70
Rot. Bonds12

About 5-(4-amino-5-phenylquinazolin-2-yl)-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide;2-(chloromethyl)pyridine;hydrochloride

5-(4-amino-5-phenylquinazolin-2-yl)-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide;2-(chloromethyl)pyridine;hydrochloride (PubChem CID 162252305) has the molecular formula C58H58Cl2N12O4S2 and a molecular weight of 1122.22 g/mol. Its IUPAC name is 5-(4-amino-5-phenylquinazolin-2-yl)-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide;2-(chloromethyl)pyridine;hydrochloride.

Molecular Properties

Compound Name5-(4-amino-5-phenylquinazolin-2-yl)-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide;2-(chloromethyl)pyridine;hydrochloride
PubChem CID162252305
Molecular FormulaC58H58Cl2N12O4S2
Molecular Weight1122.22 g/mol
Exact Mass1120.35
IUPAC Name5-(4-amino-5-phenylquinazolin-2-yl)-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide;2-(chloromethyl)pyridine;hydrochloride
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2nc(N)c3c(-c4ccccc4)cccc3n2)c1.CC(C)(C)NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1.Cl.ClCc1ccccn1
InChIInChI=1S/C29H28N6O2S.C23H23N5O2S.C6H6ClN.ClH/c1-29(2,3)35-38(36,37)23-16-21(17-30-19-23)27-33-25-14-9-13-24(20-10-5-4-6-11-20)26(25)28(34-27)32-18-22-12-7-8-15-31-22;1-23(2,3)28-31(29,30)17-12-16(13-25-14-17)22-26-19-11-7-10-18(20(19)21(24)27-22)15-8-5-4-6-9-15;7-5-6-3-1-2-4-8-6;/h4-17,19,35H,18H2,1-3H3,(H,32,33,34);4-14,28H,1-3H3,(H2,24,26,27);1-4H,5H2;1H
InChIKeyCNBJRQRERORUPJ-UHFFFAOYSA-N
XLogP11.70
TPSA233.51 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.22
LogP ≤ 511.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-5-phenylquinazolin-2-yl)-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide;2-(chloromethyl)pyridine;hydrochloride?
The IUPAC name of 5-(4-amino-5-phenylquinazolin-2-yl)-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide;2-(chloromethyl)pyridine;hydrochloride (CID 162252305) is 5-(4-amino-5-phenylquinazolin-2-yl)-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide;2-(chloromethyl)pyridine;hydrochloride.
What is the SMILES notation for 5-(4-amino-5-phenylquinazolin-2-yl)-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide;2-(chloromethyl)pyridine;hydrochloride?
The canonical SMILES for 5-(4-amino-5-phenylquinazolin-2-yl)-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide;2-(chloromethyl)pyridine;hydrochloride is CC(C)(C)NS(=O)(=O)c1cncc(-c2nc(N)c3c(-c4ccccc4)cccc3n2)c1.CC(C)(C)NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1.Cl.ClCc1ccccn1.
What is the InChIKey of 5-(4-amino-5-phenylquinazolin-2-yl)-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide;2-(chloromethyl)pyridine;hydrochloride?
The InChIKey is CNBJRQRERORUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2S.C23H23N5O2S.C6H6ClN.ClH/c1-29(2,3)35-38(36,37)23-16-21(17-30-19-23)27-33-25-14-9-13-24(20-10-5-4-6-11-20)26(25)28(34-27)32-18-22-12-7-8-15-31-22;1-23(2,3)28-31(29,30)17-12-16(13-25-14-17)22-26-19-11-7-10-18(20(19)21(24)27-22)15-8-5-4-6-9-15;7-5-6-3-1-2-4-8-6;/h4-17,19,35H,18H2,1-3H3,(H,32,33,34);4-14,28H,1-3H3,(H2,24,26,27);1-4H,5H2;1H.
What are the key properties of 5-(4-amino-5-phenylquinazolin-2-yl)-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide;2-(chloromethyl)pyridine;hydrochloride?
5-(4-amino-5-phenylquinazolin-2-yl)-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide;2-(chloromethyl)pyridine;hydrochloride has a molecular weight of 1122.22 g/mol, XLogP of 11.70, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-5-phenylquinazolin-2-yl)-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide;2-(chloromethyl)pyridine;hydrochloride is sourced from PubChem (CID 162252305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).