N-[3-[4-amino-2-(6-amino-3-pyridinyl)-8-methoxyquinazolin-6-yl]-4-chloro-2-fluorophenyl]propane-1-sulfonamide

C23H22ClFN6O3S — CID 156677352

IUPACN-[3-[4-amino-2-(6-amino-3-pyridinyl)-8-methoxyquinazolin-6-yl]-4-chloro-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(Cl)c(-c2cc(OC)c3nc(-c4ccc(N)nc4)nc(N)c3c2)c1F
InChIInChI=1S/C23H22ClFN6O3S/c1-3-8-35(32,33)31-16-6-5-15(24)19(20(16)25)13-9-14-21(17(10-13)34-2)29-23(30-22(14)27)12-4-7-18(26)28-11-12/h4-7,9-11,31H,3,8H2,1-2H3,(H2,26,28)(H2,27,29,30)
InChIKeyQZCXSYYTRWCSQR-UHFFFAOYSA-N
MW516.99 g/mol
LogP4.48
Rot. Bonds7

About N-[3-[4-amino-2-(6-amino-3-pyridinyl)-8-methoxyquinazolin-6-yl]-4-chloro-2-fluorophenyl]propane-1-sulfonamide

N-[3-[4-amino-2-(6-amino-3-pyridinyl)-8-methoxyquinazolin-6-yl]-4-chloro-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 156677352) has the molecular formula C23H22ClFN6O3S and a molecular weight of 516.99 g/mol. Its IUPAC name is N-[3-[4-amino-2-(6-amino-3-pyridinyl)-8-methoxyquinazolin-6-yl]-4-chloro-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-amino-2-(6-amino-3-pyridinyl)-8-methoxyquinazolin-6-yl]-4-chloro-2-fluorophenyl]propane-1-sulfonamide
PubChem CID156677352
Molecular FormulaC23H22ClFN6O3S
Molecular Weight516.99 g/mol
Exact Mass516.11
IUPAC NameN-[3-[4-amino-2-(6-amino-3-pyridinyl)-8-methoxyquinazolin-6-yl]-4-chloro-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(Cl)c(-c2cc(OC)c3nc(-c4ccc(N)nc4)nc(N)c3c2)c1F
InChIInChI=1S/C23H22ClFN6O3S/c1-3-8-35(32,33)31-16-6-5-15(24)19(20(16)25)13-9-14-21(17(10-13)34-2)29-23(30-22(14)27)12-4-7-18(26)28-11-12/h4-7,9-11,31H,3,8H2,1-2H3,(H2,26,28)(H2,27,29,30)
InChIKeyQZCXSYYTRWCSQR-UHFFFAOYSA-N
XLogP4.48
TPSA146.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.99
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[4-amino-2-(2-aminopyrimidin-5-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]butane-1-sulfonamide;ethoxyethane
CID 159992667
N-[3-[4-amino-8-methoxy-2-[2-(methylamino)pyrimidin-5-yl]quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
CID 156677445
N-[3-[4-amino-2-(5-aminopyrazin-2-yl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
CID 156677448
N-[3-[4-amino-2-(6-amino-5-fluoro-3-pyridinyl)-8-methoxyquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane
CID 162190120
N-[3-[4-amino-8-ethoxy-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;1-ethoxypropane
CID 159318042
N-[2,4-difluoro-3-[5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66646598
N-[3-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 146302395
N-[5-(2-aminopyrimidin-5-yl)-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide
CID 172631243
5-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)pyridin-2-amine
CID 177173158
1-[4-[6-[2-fluoro-3-(propylsulfonylamino)phenyl]-8-methoxy-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 86275814
N-[3-[2-(6-amino-3-pyridinyl)-8-(cyclopropylmethoxy)-4-morpholin-4-ylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
CID 86273188
N-(2-chloro-4-fluorophenyl)propane-1-sulfonamide
CID 60640751

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-2-(6-amino-3-pyridinyl)-8-methoxyquinazolin-6-yl]-4-chloro-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[4-amino-2-(6-amino-3-pyridinyl)-8-methoxyquinazolin-6-yl]-4-chloro-2-fluorophenyl]propane-1-sulfonamide (CID 156677352) is N-[3-[4-amino-2-(6-amino-3-pyridinyl)-8-methoxyquinazolin-6-yl]-4-chloro-2-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[4-amino-2-(6-amino-3-pyridinyl)-8-methoxyquinazolin-6-yl]-4-chloro-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[4-amino-2-(6-amino-3-pyridinyl)-8-methoxyquinazolin-6-yl]-4-chloro-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(Cl)c(-c2cc(OC)c3nc(-c4ccc(N)nc4)nc(N)c3c2)c1F.
What is the InChIKey of N-[3-[4-amino-2-(6-amino-3-pyridinyl)-8-methoxyquinazolin-6-yl]-4-chloro-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is QZCXSYYTRWCSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O3S/c1-3-8-35(32,33)31-16-6-5-15(24)19(20(16)25)13-9-14-21(17(10-13)34-2)29-23(30-22(14)27)12-4-7-18(26)28-11-12/h4-7,9-11,31H,3,8H2,1-2H3,(H2,26,28)(H2,27,29,30).
What are the key properties of N-[3-[4-amino-2-(6-amino-3-pyridinyl)-8-methoxyquinazolin-6-yl]-4-chloro-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[4-amino-2-(6-amino-3-pyridinyl)-8-methoxyquinazolin-6-yl]-4-chloro-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 516.99 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-2-(6-amino-3-pyridinyl)-8-methoxyquinazolin-6-yl]-4-chloro-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 156677352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).