N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]-1-phenylmethanesulfonamide

C28H27FN4O2S — CID 68945810

IUPACN-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)N(Cc1cccc(-c2cc(F)c3ncnc(NC4CC4)c3c2)c1)C1CC1
InChIInChI=1S/C28H27FN4O2S/c29-26-15-22(14-25-27(26)30-18-31-28(25)32-23-9-10-23)21-8-4-7-20(13-21)16-33(24-11-12-24)36(34,35)17-19-5-2-1-3-6-19/h1-8,13-15,18,23-24H,9-12,16-17H2,(H,30,31,32)
InChIKeyOQSNFFUHWCWHBO-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.50
Rot. Bonds9

About N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]-1-phenylmethanesulfonamide

N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]-1-phenylmethanesulfonamide (PubChem CID 68945810) has the molecular formula C28H27FN4O2S and a molecular weight of 502.62 g/mol. Its IUPAC name is N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]-1-phenylmethanesulfonamide
PubChem CID68945810
Molecular FormulaC28H27FN4O2S
Molecular Weight502.62 g/mol
Exact Mass502.18
IUPAC NameN-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)N(Cc1cccc(-c2cc(F)c3ncnc(NC4CC4)c3c2)c1)C1CC1
InChIInChI=1S/C28H27FN4O2S/c29-26-15-22(14-25-27(26)30-18-31-28(25)32-23-9-10-23)21-8-4-7-20(13-21)16-33(24-11-12-24)36(34,35)17-19-5-2-1-3-6-19/h1-8,13-15,18,23-24H,9-12,16-17H2,(H,30,31,32)
InChIKeyOQSNFFUHWCWHBO-UHFFFAOYSA-N
XLogP5.50
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]-1-phenylmethanesulfonamide (CID 68945810) is N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)N(Cc1cccc(-c2cc(F)c3ncnc(NC4CC4)c3c2)c1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]-1-phenylmethanesulfonamide?
The InChIKey is OQSNFFUHWCWHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2S/c29-26-15-22(14-25-27(26)30-18-31-28(25)32-23-9-10-23)21-8-4-7-20(13-21)16-33(24-11-12-24)36(34,35)17-19-5-2-1-3-6-19/h1-8,13-15,18,23-24H,9-12,16-17H2,(H,30,31,32).
What are the key properties of N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]-1-phenylmethanesulfonamide?
N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]-1-phenylmethanesulfonamide has a molecular weight of 502.62 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 68945810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).