3-fluoro-N-[2-fluoro-3-[7-methoxy-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide

C27H28F2N6O4S — CID 123985218

IUPAC3-fluoro-N-[2-fluoro-3-[7-methoxy-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide
SMILESCOc1cc2nc(-c3cnc(C)nc3)nc(N3CCOCC3)c2cc1-c1cccc(NS(=O)(=O)CCCF)c1F
InChIInChI=1S/C27H28F2N6O4S/c1-17-30-15-18(16-31-17)26-32-23-14-24(38-2)20(13-21(23)27(33-26)35-8-10-39-11-9-35)19-5-3-6-22(25(19)29)34-40(36,37)12-4-7-28/h3,5-6,13-16,34H,4,7-12H2,1-2H3
InChIKeyJADINUSCAJBNIT-UHFFFAOYSA-N
MW570.62 g/mol
LogP4.15
Rot. Bonds9

About 3-fluoro-N-[2-fluoro-3-[7-methoxy-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide

3-fluoro-N-[2-fluoro-3-[7-methoxy-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide (PubChem CID 123985218) has the molecular formula C27H28F2N6O4S and a molecular weight of 570.62 g/mol. Its IUPAC name is 3-fluoro-N-[2-fluoro-3-[7-methoxy-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[2-fluoro-3-[7-methoxy-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide
PubChem CID123985218
Molecular FormulaC27H28F2N6O4S
Molecular Weight570.62 g/mol
Exact Mass570.19
IUPAC Name3-fluoro-N-[2-fluoro-3-[7-methoxy-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide
SMILESCOc1cc2nc(-c3cnc(C)nc3)nc(N3CCOCC3)c2cc1-c1cccc(NS(=O)(=O)CCCF)c1F
InChIInChI=1S/C27H28F2N6O4S/c1-17-30-15-18(16-31-17)26-32-23-14-24(38-2)20(13-21(23)27(33-26)35-8-10-39-11-9-35)19-5-3-6-22(25(19)29)34-40(36,37)12-4-7-28/h3,5-6,13-16,34H,4,7-12H2,1-2H3
InChIKeyJADINUSCAJBNIT-UHFFFAOYSA-N
XLogP4.15
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.62
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-fluoro-N-[2-fluoro-3-[7-methoxy-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

Taprizosin
CID 6433102
2-Aminoquinazoline 10
CID 5330309
2-Aminoquinazoline 19
CID 5330317
N-[2-methoxy-5-(4-morpholin-4-ylquinazolin-6-yl)-3-pyridinyl]methanesulfonamide
CID 57545852
2,4-difluoro-N-[2-methoxy-5-[4-(4-morpholinyl)-6-quinazolinyl]-3-pyridinyl]Benzenesulfonamide
CID 57545876
N-[5-[2-amino-4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 135197550
N-[5-[2-amino-4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 135197556
2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 135197569
2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-morpholin-4-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 135197575
2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(1-methylpiperidin-4-yl)oxyquinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 135197616
2,4-difluoro-N-[2-methoxy-5-[4-(2-morpholin-4-ylethylamino)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 145967651
N-[3-[4-[(2-methoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methanesulfonamide
CID 3232763

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-fluoro-3-[7-methoxy-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of 3-fluoro-N-[2-fluoro-3-[7-methoxy-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide (CID 123985218) is 3-fluoro-N-[2-fluoro-3-[7-methoxy-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for 3-fluoro-N-[2-fluoro-3-[7-methoxy-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for 3-fluoro-N-[2-fluoro-3-[7-methoxy-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide is COc1cc2nc(-c3cnc(C)nc3)nc(N3CCOCC3)c2cc1-c1cccc(NS(=O)(=O)CCCF)c1F.
What is the InChIKey of 3-fluoro-N-[2-fluoro-3-[7-methoxy-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide?
The InChIKey is JADINUSCAJBNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O4S/c1-17-30-15-18(16-31-17)26-32-23-14-24(38-2)20(13-21(23)27(33-26)35-8-10-39-11-9-35)19-5-3-6-22(25(19)29)34-40(36,37)12-4-7-28/h3,5-6,13-16,34H,4,7-12H2,1-2H3.
What are the key properties of 3-fluoro-N-[2-fluoro-3-[7-methoxy-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide?
3-fluoro-N-[2-fluoro-3-[7-methoxy-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide has a molecular weight of 570.62 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-fluoro-3-[7-methoxy-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylquinazolin-6-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 123985218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).