2-chloro-N-[3-fluoro-6-methoxy-5-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-pyridinyl]benzenesulfonamide

C27H28ClFN6O3S — CID 138676719

IUPAC2-chloro-N-[3-fluoro-6-methoxy-5-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-pyridinyl]benzenesulfonamide
SMILESCNC1CCC(Nc2ncc3cc(-c4cc(F)c(NS(=O)(=O)c5ccccc5Cl)nc4OC)ccc3n2)CC1
InChIInChI=1S/C27H28ClFN6O3S/c1-30-18-8-10-19(11-9-18)32-27-31-15-17-13-16(7-12-23(17)33-27)20-14-22(29)25(34-26(20)38-2)35-39(36,37)24-6-4-3-5-21(24)28/h3-7,12-15,18-19,30H,8-11H2,1-2H3,(H,34,35)(H,31,32,33)
InChIKeyWAVFWVJAQMTEOB-UHFFFAOYSA-N
MW571.08 g/mol
LogP5.24
Rot. Bonds8

About 2-chloro-N-[3-fluoro-6-methoxy-5-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-pyridinyl]benzenesulfonamide

2-chloro-N-[3-fluoro-6-methoxy-5-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-pyridinyl]benzenesulfonamide (PubChem CID 138676719) has the molecular formula C27H28ClFN6O3S and a molecular weight of 571.08 g/mol. Its IUPAC name is 2-chloro-N-[3-fluoro-6-methoxy-5-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-fluoro-6-methoxy-5-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-pyridinyl]benzenesulfonamide
PubChem CID138676719
Molecular FormulaC27H28ClFN6O3S
Molecular Weight571.08 g/mol
Exact Mass570.16
IUPAC Name2-chloro-N-[3-fluoro-6-methoxy-5-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-pyridinyl]benzenesulfonamide
SMILESCNC1CCC(Nc2ncc3cc(-c4cc(F)c(NS(=O)(=O)c5ccccc5Cl)nc4OC)ccc3n2)CC1
InChIInChI=1S/C27H28ClFN6O3S/c1-30-18-8-10-19(11-9-18)32-27-31-15-17-13-16(7-12-23(17)33-27)20-14-22(29)25(34-26(20)38-2)35-39(36,37)24-6-4-3-5-21(24)28/h3-7,12-15,18-19,30H,8-11H2,1-2H3,(H,34,35)(H,31,32,33)
InChIKeyWAVFWVJAQMTEOB-UHFFFAOYSA-N
XLogP5.24
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.08
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-fluoro-6-methoxy-5-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-fluoro-6-methoxy-5-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-pyridinyl]benzenesulfonamide (CID 138676719) is 2-chloro-N-[3-fluoro-6-methoxy-5-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-fluoro-6-methoxy-5-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-fluoro-6-methoxy-5-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-pyridinyl]benzenesulfonamide is CNC1CCC(Nc2ncc3cc(-c4cc(F)c(NS(=O)(=O)c5ccccc5Cl)nc4OC)ccc3n2)CC1.
What is the InChIKey of 2-chloro-N-[3-fluoro-6-methoxy-5-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-pyridinyl]benzenesulfonamide?
The InChIKey is WAVFWVJAQMTEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O3S/c1-30-18-8-10-19(11-9-18)32-27-31-15-17-13-16(7-12-23(17)33-27)20-14-22(29)25(34-26(20)38-2)35-39(36,37)24-6-4-3-5-21(24)28/h3-7,12-15,18-19,30H,8-11H2,1-2H3,(H,34,35)(H,31,32,33).
What are the key properties of 2-chloro-N-[3-fluoro-6-methoxy-5-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-pyridinyl]benzenesulfonamide?
2-chloro-N-[3-fluoro-6-methoxy-5-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 571.08 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-fluoro-6-methoxy-5-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 138676719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).