(2R)-2-[[6-[3-[[2,5-dichloro-3-(hydroxymethyl)phenyl]sulfanylamino]-2,6-difluorophenyl]quinazolin-2-yl]amino]propan-1-ol

C24H20Cl2F2N4O2S — CID 168723972

IUPAC(2R)-2-[[6-[3-[[2,5-dichloro-3-(hydroxymethyl)phenyl]sulfanylamino]-2,6-difluorophenyl]quinazolin-2-yl]amino]propan-1-ol
SMILESC[C@H](CO)Nc1ncc2cc(-c3c(F)ccc(NSc4cc(Cl)cc(CO)c4Cl)c3F)ccc2n1
InChIInChI=1S/C24H20Cl2F2N4O2S/c1-12(10-33)30-24-29-9-14-6-13(2-4-18(14)31-24)21-17(27)3-5-19(23(21)28)32-35-20-8-16(25)7-15(11-34)22(20)26/h2-9,12,32-34H,10-11H2,1H3,(H,29,30,31)/t12-/m1/s1
InChIKeyIWRMTSMXBKQRQU-GFCCVEGCSA-N
MW537.42 g/mol
LogP6.29
Rot. Bonds8

About (2R)-2-[[6-[3-[[2,5-dichloro-3-(hydroxymethyl)phenyl]sulfanylamino]-2,6-difluorophenyl]quinazolin-2-yl]amino]propan-1-ol

(2R)-2-[[6-[3-[[2,5-dichloro-3-(hydroxymethyl)phenyl]sulfanylamino]-2,6-difluorophenyl]quinazolin-2-yl]amino]propan-1-ol (PubChem CID 168723972) has the molecular formula C24H20Cl2F2N4O2S and a molecular weight of 537.42 g/mol. Its IUPAC name is (2R)-2-[[6-[3-[[2,5-dichloro-3-(hydroxymethyl)phenyl]sulfanylamino]-2,6-difluorophenyl]quinazolin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[6-[3-[[2,5-dichloro-3-(hydroxymethyl)phenyl]sulfanylamino]-2,6-difluorophenyl]quinazolin-2-yl]amino]propan-1-ol
PubChem CID168723972
Molecular FormulaC24H20Cl2F2N4O2S
Molecular Weight537.42 g/mol
Exact Mass536.07
IUPAC Name(2R)-2-[[6-[3-[[2,5-dichloro-3-(hydroxymethyl)phenyl]sulfanylamino]-2,6-difluorophenyl]quinazolin-2-yl]amino]propan-1-ol
SMILESC[C@H](CO)Nc1ncc2cc(-c3c(F)ccc(NSc4cc(Cl)cc(CO)c4Cl)c3F)ccc2n1
InChIInChI=1S/C24H20Cl2F2N4O2S/c1-12(10-33)30-24-29-9-14-6-13(2-4-18(14)31-24)21-17(27)3-5-19(23(21)28)32-35-20-8-16(25)7-15(11-34)22(20)26/h2-9,12,32-34H,10-11H2,1H3,(H,29,30,31)/t12-/m1/s1
InChIKeyIWRMTSMXBKQRQU-GFCCVEGCSA-N
XLogP6.29
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.42
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[3-[[2,5-dichloro-3-(hydroxymethyl)phenyl]sulfanylamino]-2,6-difluorophenyl]quinazolin-2-yl]amino]propan-1-ol?
The IUPAC name of (2R)-2-[[6-[3-[[2,5-dichloro-3-(hydroxymethyl)phenyl]sulfanylamino]-2,6-difluorophenyl]quinazolin-2-yl]amino]propan-1-ol (CID 168723972) is (2R)-2-[[6-[3-[[2,5-dichloro-3-(hydroxymethyl)phenyl]sulfanylamino]-2,6-difluorophenyl]quinazolin-2-yl]amino]propan-1-ol.
What is the SMILES notation for (2R)-2-[[6-[3-[[2,5-dichloro-3-(hydroxymethyl)phenyl]sulfanylamino]-2,6-difluorophenyl]quinazolin-2-yl]amino]propan-1-ol?
The canonical SMILES for (2R)-2-[[6-[3-[[2,5-dichloro-3-(hydroxymethyl)phenyl]sulfanylamino]-2,6-difluorophenyl]quinazolin-2-yl]amino]propan-1-ol is C[C@H](CO)Nc1ncc2cc(-c3c(F)ccc(NSc4cc(Cl)cc(CO)c4Cl)c3F)ccc2n1.
What is the InChIKey of (2R)-2-[[6-[3-[[2,5-dichloro-3-(hydroxymethyl)phenyl]sulfanylamino]-2,6-difluorophenyl]quinazolin-2-yl]amino]propan-1-ol?
The InChIKey is IWRMTSMXBKQRQU-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H20Cl2F2N4O2S/c1-12(10-33)30-24-29-9-14-6-13(2-4-18(14)31-24)21-17(27)3-5-19(23(21)28)32-35-20-8-16(25)7-15(11-34)22(20)26/h2-9,12,32-34H,10-11H2,1H3,(H,29,30,31)/t12-/m1/s1.
What are the key properties of (2R)-2-[[6-[3-[[2,5-dichloro-3-(hydroxymethyl)phenyl]sulfanylamino]-2,6-difluorophenyl]quinazolin-2-yl]amino]propan-1-ol?
(2R)-2-[[6-[3-[[2,5-dichloro-3-(hydroxymethyl)phenyl]sulfanylamino]-2,6-difluorophenyl]quinazolin-2-yl]amino]propan-1-ol has a molecular weight of 537.42 g/mol, XLogP of 6.29, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[3-[[2,5-dichloro-3-(hydroxymethyl)phenyl]sulfanylamino]-2,6-difluorophenyl]quinazolin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 168723972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).