N-[3-[[[2-[3-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide

C24H26F3N7O4S — CID 91605140

IUPACN-[3-[[[2-[3-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2cccc(C(=O)N3CCOCC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C24H26F3N7O4S/c1-2-39(36,37)33-20-17(6-4-8-28-20)14-29-21-19(24(25,26)27)15-30-23(32-21)31-18-7-3-5-16(13-18)22(35)34-9-11-38-12-10-34/h3-8,13,15H,2,9-12,14H2,1H3,(H,28,33)(H2,29,30,31,32)
InChIKeyALBIXQPRUZHHQX-UHFFFAOYSA-N
MW565.58 g/mol
LogP3.48
Rot. Bonds9

About N-[3-[[[2-[3-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide

N-[3-[[[2-[3-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide (PubChem CID 91605140) has the molecular formula C24H26F3N7O4S and a molecular weight of 565.58 g/mol. Its IUPAC name is N-[3-[[[2-[3-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-[3-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
PubChem CID91605140
Molecular FormulaC24H26F3N7O4S
Molecular Weight565.58 g/mol
Exact Mass565.17
IUPAC NameN-[3-[[[2-[3-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2cccc(C(=O)N3CCOCC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C24H26F3N7O4S/c1-2-39(36,37)33-20-17(6-4-8-28-20)14-29-21-19(24(25,26)27)15-30-23(32-21)31-18-7-3-5-16(13-18)22(35)34-9-11-38-12-10-34/h3-8,13,15H,2,9-12,14H2,1H3,(H,28,33)(H2,29,30,31,32)
InChIKeyALBIXQPRUZHHQX-UHFFFAOYSA-N
XLogP3.48
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.58
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Defactinib
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US10450297, Example 53
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CID 153634747
N-(2,4-Difluoro-3-{2-[(3-Hydroxypropyl)amino]-8-Methyl-7-Oxo-7,8-Dihydropyrido[2,3-D]pyrimidin-6-Yl}phenyl)propane-1-Sulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[3-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
The IUPAC name of N-[3-[[[2-[3-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide (CID 91605140) is N-[3-[[[2-[3-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[[[2-[3-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
The canonical SMILES for N-[3-[[[2-[3-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide is CCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2cccc(C(=O)N3CCOCC3)c2)ncc1C(F)(F)F.
What is the InChIKey of N-[3-[[[2-[3-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
The InChIKey is ALBIXQPRUZHHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O4S/c1-2-39(36,37)33-20-17(6-4-8-28-20)14-29-21-19(24(25,26)27)15-30-23(32-21)31-18-7-3-5-16(13-18)22(35)34-9-11-38-12-10-34/h3-8,13,15H,2,9-12,14H2,1H3,(H,28,33)(H2,29,30,31,32).
What are the key properties of N-[3-[[[2-[3-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
N-[3-[[[2-[3-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide has a molecular weight of 565.58 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[3-(morpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 91605140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).