2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methylsulfonylphenyl)quinazolin-4-one

C28H21ClFN7O3S — CID 90232716

IUPAC2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methylsulfonylphenyl)quinazolin-4-one
SMILESC[C@H](Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C28H21ClFN7O3S/c1-16(35-26-21(25(31)33-15-34-26)12-11-18-10-9-17(30)14-32-18)27-36-23-8-4-7-22(29)24(23)28(38)37(27)19-5-3-6-20(13-19)41(2,39)40/h3-10,13-16H,1-2H3,(H3,31,33,34,35)/t16-/m0/s1
InChIKeyKRVSIBYBCJZCBD-INIZCTEOSA-N
MW590.04 g/mol
LogP3.92
Rot. Bonds5

About 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methylsulfonylphenyl)quinazolin-4-one

2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methylsulfonylphenyl)quinazolin-4-one (PubChem CID 90232716) has the molecular formula C28H21ClFN7O3S and a molecular weight of 590.04 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methylsulfonylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methylsulfonylphenyl)quinazolin-4-one
PubChem CID90232716
Molecular FormulaC28H21ClFN7O3S
Molecular Weight590.04 g/mol
Exact Mass589.11
IUPAC Name2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methylsulfonylphenyl)quinazolin-4-one
SMILESC[C@H](Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C28H21ClFN7O3S/c1-16(35-26-21(25(31)33-15-34-26)12-11-18-10-9-17(30)14-32-18)27-36-23-8-4-7-22(29)24(23)28(38)37(27)19-5-3-6-20(13-19)41(2,39)40/h3-10,13-16H,1-2H3,(H3,31,33,34,35)/t16-/m0/s1
InChIKeyKRVSIBYBCJZCBD-INIZCTEOSA-N
XLogP3.92
TPSA145.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.04
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methylsulfonylphenyl)quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methylsulfonylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methylsulfonylphenyl)quinazolin-4-one (CID 90232716) is 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methylsulfonylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methylsulfonylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methylsulfonylphenyl)quinazolin-4-one is C[C@H](Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methylsulfonylphenyl)quinazolin-4-one?
The InChIKey is KRVSIBYBCJZCBD-INIZCTEOSA-N. The full InChI is InChI=1S/C28H21ClFN7O3S/c1-16(35-26-21(25(31)33-15-34-26)12-11-18-10-9-17(30)14-32-18)27-36-23-8-4-7-22(29)24(23)28(38)37(27)19-5-3-6-20(13-19)41(2,39)40/h3-10,13-16H,1-2H3,(H3,31,33,34,35)/t16-/m0/s1.
What are the key properties of 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methylsulfonylphenyl)quinazolin-4-one?
2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methylsulfonylphenyl)quinazolin-4-one has a molecular weight of 590.04 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methylsulfonylphenyl)quinazolin-4-one is sourced from PubChem (CID 90232716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).