4-amino-N-[6-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]quinazoline-8-carboxamide

C19H18ClFN6O3S — CID 155899129

IUPAC4-amino-N-[6-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]quinazoline-8-carboxamide
SMILESNc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)N4CCCC4)c3F)cccc12
InChIInChI=1S/C19H18ClFN6O3S/c20-13-6-7-14(26-31(29,30)27-8-1-2-9-27)15(21)17(13)25-19(28)12-5-3-4-11-16(12)23-10-24-18(11)22/h3-7,10,26H,1-2,8-9H2,(H,25,28)(H2,22,23,24)
InChIKeySKKINZODGXHKJJ-UHFFFAOYSA-N
MW464.91 g/mol
LogP3.01
Rot. Bonds5

About 4-amino-N-[6-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]quinazoline-8-carboxamide

4-amino-N-[6-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]quinazoline-8-carboxamide (PubChem CID 155899129) has the molecular formula C19H18ClFN6O3S and a molecular weight of 464.91 g/mol. Its IUPAC name is 4-amino-N-[6-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[6-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]quinazoline-8-carboxamide
PubChem CID155899129
Molecular FormulaC19H18ClFN6O3S
Molecular Weight464.91 g/mol
Exact Mass464.08
IUPAC Name4-amino-N-[6-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]quinazoline-8-carboxamide
SMILESNc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)N4CCCC4)c3F)cccc12
InChIInChI=1S/C19H18ClFN6O3S/c20-13-6-7-14(26-31(29,30)27-8-1-2-9-27)15(21)17(13)25-19(28)12-5-3-4-11-16(12)23-10-24-18(11)22/h3-7,10,26H,1-2,8-9H2,(H,25,28)(H2,22,23,24)
InChIKeySKKINZODGXHKJJ-UHFFFAOYSA-N
XLogP3.01
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[6-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]quinazoline-8-carboxamide?
The IUPAC name of 4-amino-N-[6-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]quinazoline-8-carboxamide (CID 155899129) is 4-amino-N-[6-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[6-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]quinazoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[6-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]quinazoline-8-carboxamide is Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)N4CCCC4)c3F)cccc12.
What is the InChIKey of 4-amino-N-[6-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]quinazoline-8-carboxamide?
The InChIKey is SKKINZODGXHKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O3S/c20-13-6-7-14(26-31(29,30)27-8-1-2-9-27)15(21)17(13)25-19(28)12-5-3-4-11-16(12)23-10-24-18(11)22/h3-7,10,26H,1-2,8-9H2,(H,25,28)(H2,22,23,24).
What are the key properties of 4-amino-N-[6-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]quinazoline-8-carboxamide?
4-amino-N-[6-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]quinazoline-8-carboxamide has a molecular weight of 464.91 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[6-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]quinazoline-8-carboxamide is sourced from PubChem (CID 155899129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).