N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-3-fluoro-2-pyridinyl]-2-chlorobenzenesulfonamide

C25H24ClFN6O2S — CID 137351820

IUPACN-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-3-fluoro-2-pyridinyl]-2-chlorobenzenesulfonamide
SMILESNC1CCC(Nc2ncc3cc(-c4cnc(NS(=O)(=O)c5ccccc5Cl)c(F)c4)ccc3n2)CC1
InChIInChI=1S/C25H24ClFN6O2S/c26-20-3-1-2-4-23(20)36(34,35)33-24-21(27)12-16(13-29-24)15-5-10-22-17(11-15)14-30-25(32-22)31-19-8-6-18(28)7-9-19/h1-5,10-14,18-19H,6-9,28H2,(H,29,33)(H,30,31,32)
InChIKeySFSXURDHBPPCQR-UHFFFAOYSA-N
MW527.03 g/mol
LogP4.97
Rot. Bonds6

About N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-3-fluoro-2-pyridinyl]-2-chlorobenzenesulfonamide

N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-3-fluoro-2-pyridinyl]-2-chlorobenzenesulfonamide (PubChem CID 137351820) has the molecular formula C25H24ClFN6O2S and a molecular weight of 527.03 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-3-fluoro-2-pyridinyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-3-fluoro-2-pyridinyl]-2-chlorobenzenesulfonamide
PubChem CID137351820
Molecular FormulaC25H24ClFN6O2S
Molecular Weight527.03 g/mol
Exact Mass526.14
IUPAC NameN-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-3-fluoro-2-pyridinyl]-2-chlorobenzenesulfonamide
SMILESNC1CCC(Nc2ncc3cc(-c4cnc(NS(=O)(=O)c5ccccc5Cl)c(F)c4)ccc3n2)CC1
InChIInChI=1S/C25H24ClFN6O2S/c26-20-3-1-2-4-23(20)36(34,35)33-24-21(27)12-16(13-29-24)15-5-10-22-17(11-15)14-30-25(32-22)31-19-8-6-18(28)7-9-19/h1-5,10-14,18-19H,6-9,28H2,(H,29,33)(H,30,31,32)
InChIKeySFSXURDHBPPCQR-UHFFFAOYSA-N
XLogP4.97
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.03
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-3-fluoro-2-pyridinyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-3-fluoro-2-pyridinyl]-2-chlorobenzenesulfonamide (CID 137351820) is N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-3-fluoro-2-pyridinyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-3-fluoro-2-pyridinyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-3-fluoro-2-pyridinyl]-2-chlorobenzenesulfonamide is NC1CCC(Nc2ncc3cc(-c4cnc(NS(=O)(=O)c5ccccc5Cl)c(F)c4)ccc3n2)CC1.
What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-3-fluoro-2-pyridinyl]-2-chlorobenzenesulfonamide?
The InChIKey is SFSXURDHBPPCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O2S/c26-20-3-1-2-4-23(20)36(34,35)33-24-21(27)12-16(13-29-24)15-5-10-22-17(11-15)14-30-25(32-22)31-19-8-6-18(28)7-9-19/h1-5,10-14,18-19H,6-9,28H2,(H,29,33)(H,30,31,32).
What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-3-fluoro-2-pyridinyl]-2-chlorobenzenesulfonamide?
N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-3-fluoro-2-pyridinyl]-2-chlorobenzenesulfonamide has a molecular weight of 527.03 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-3-fluoro-2-pyridinyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 137351820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).