CID 160581701

C30H28BClFN3NaO4S — CID 160581701

IUPAC—
SMILESCS(=O)(=O)CCCCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.[B].[H-].[Na+]
InChIInChI=1S/C30H27ClFN3O4S.B.Na.H/c1-40(36,37)14-3-2-7-24-10-13-28(39-24)21-8-11-27-25(16-21)30(34-19-33-27)35-23-9-12-29(26(31)17-23)38-18-20-5-4-6-22(32)15-20;;;/h4-6,8-13,15-17,19H,2-3,7,14,18H2,1H3,(H,33,34,35);;;/q;;+1;-1
InChIKeyLSFXNMMCCFYJDQ-UHFFFAOYSA-N
MW614.89 g/mol
LogP4.11
Rot. Bonds11

About CID 160581701

CID 160581701 (PubChem CID 160581701) has the molecular formula C30H28BClFN3NaO4S and a molecular weight of 614.89 g/mol.

Molecular Properties

Compound NameCID 160581701
PubChem CID160581701
Molecular FormulaC30H28BClFN3NaO4S
Molecular Weight614.89 g/mol
Exact Mass614.15
IUPAC Name—
SMILESCS(=O)(=O)CCCCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.[B].[H-].[Na+]
InChIInChI=1S/C30H27ClFN3O4S.B.Na.H/c1-40(36,37)14-3-2-7-24-10-13-28(39-24)21-8-11-27-25(16-21)30(34-19-33-27)35-23-9-12-29(26(31)17-23)38-18-20-5-4-6-22(32)15-20;;;/h4-6,8-13,15-17,19H,2-3,7,14,18H2,1H3,(H,33,34,35);;;/q;;+1;-1
InChIKeyLSFXNMMCCFYJDQ-UHFFFAOYSA-N
XLogP4.11
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.89
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[(1,1-dideuterio-2-methylsulfonylethyl)amino]methyl]furan-2-yl]quinazolin-4-amine
CID 52913610
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-methylsulfonylethyl(propan-2-yl)amino]methyl]furan-2-yl]quinazolin-4-amine
CID 174267088
acetic acid;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 71584952
1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-2-methylsulfonylethane-1,1-diol
CID 71124229
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butyl]furan-2-yl]quinazolin-4-amine
CID 158650208
2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-N-methylethanesulfonamide
CID 51348752
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;bis(1-methyl-4-methylsulfonylbenzene);hydrate
CID 66545304
benzenesulfonic acid;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 71300928
2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethanesulfonamide
CID 51348454
N-[3-chloro-4-[dideuterio-(2,3,4,6-tetradeuterio-5-fluorophenyl)methoxy]phenyl]-6-[5-(4-methylsulfonylbutyl)furan-2-yl]quinazolin-4-amine
CID 58172636
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;2-hydroxybenzoic acid
CID 67433728
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-methylsulfonyl-1-(propan-2-ylamino)ethyl]furan-2-yl]quinazolin-4-amine
CID 118717615

Frequently Asked Questions

What is the IUPAC name of CID 160581701?
The IUPAC name of CID 160581701 (CID 160581701) is not available.
What is the SMILES notation for CID 160581701?
The canonical SMILES for CID 160581701 is CS(=O)(=O)CCCCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.[B].[H-].[Na+].
What is the InChIKey of CID 160581701?
The InChIKey is LSFXNMMCCFYJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN3O4S.B.Na.H/c1-40(36,37)14-3-2-7-24-10-13-28(39-24)21-8-11-27-25(16-21)30(34-19-33-27)35-23-9-12-29(26(31)17-23)38-18-20-5-4-6-22(32)15-20;;;/h4-6,8-13,15-17,19H,2-3,7,14,18H2,1H3,(H,33,34,35);;;/q;;+1;-1.
What are the key properties of CID 160581701?
CID 160581701 has a molecular weight of 614.89 g/mol, XLogP of 4.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160581701 is sourced from PubChem (CID 160581701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).