N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine

C30H28ClFN4O4S — CID 46865125

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine
SMILESCN(C)[C@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIInChI=1S/C30H28ClFN4O4S/c1-36(2)26(17-41(3,37)38)29-12-11-27(40-29)20-7-9-25-23(14-20)30(34-18-33-25)35-22-8-10-28(24(31)15-22)39-16-19-5-4-6-21(32)13-19/h4-15,18,26H,16-17H2,1-3H3,(H,33,34,35)/t26-/m1/s1
InChIKeyBGPAHUNSGVWHIG-AREMUKBSSA-N
MW595.10 g/mol
LogP6.65
Rot. Bonds10

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine (PubChem CID 46865125) has the molecular formula C30H28ClFN4O4S and a molecular weight of 595.10 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine
PubChem CID46865125
Molecular FormulaC30H28ClFN4O4S
Molecular Weight595.10 g/mol
Exact Mass594.15
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine
SMILESCN(C)[C@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIInChI=1S/C30H28ClFN4O4S/c1-36(2)26(17-41(3,37)38)29-12-11-27(40-29)20-7-9-25-23(14-20)30(34-18-33-25)35-22-8-10-28(24(31)15-22)39-16-19-5-4-6-21(32)13-19/h4-15,18,26H,16-17H2,1-3H3,(H,33,34,35)/t26-/m1/s1
InChIKeyBGPAHUNSGVWHIG-AREMUKBSSA-N
XLogP6.65
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.10
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine (CID 46865125) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine is CN(C)[C@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine?
The InChIKey is BGPAHUNSGVWHIG-AREMUKBSSA-N. The full InChI is InChI=1S/C30H28ClFN4O4S/c1-36(2)26(17-41(3,37)38)29-12-11-27(40-29)20-7-9-25-23(14-20)30(34-18-33-25)35-22-8-10-28(24(31)15-22)39-16-19-5-4-6-21(32)13-19/h4-15,18,26H,16-17H2,1-3H3,(H,33,34,35)/t26-/m1/s1.
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine has a molecular weight of 595.10 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 46865125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).