N-[3-[[[2-(3-bromo-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide

C25H27BrF3N7O3S — CID 134150465

IUPACN-[3-[[[2-(3-bromo-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide
SMILESC=CCN(c1ncccc1CNc1nc(Nc2ccc(N3CCOCC3)c(Br)c2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C25H27BrF3N7O3S/c1-3-9-36(40(2,37)38)23-17(5-4-8-30-23)15-31-22-19(25(27,28)29)16-32-24(34-22)33-18-6-7-21(20(26)14-18)35-10-12-39-13-11-35/h3-8,14,16H,1,9-13,15H2,2H3,(H2,31,32,33,34)
InChIKeyIPFKLMTZBQTUDC-UHFFFAOYSA-N
MW642.50 g/mol
LogP4.80
Rot. Bonds10

About N-[3-[[[2-(3-bromo-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide

N-[3-[[[2-(3-bromo-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide (PubChem CID 134150465) has the molecular formula C25H27BrF3N7O3S and a molecular weight of 642.50 g/mol. Its IUPAC name is N-[3-[[[2-(3-bromo-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-(3-bromo-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide
PubChem CID134150465
Molecular FormulaC25H27BrF3N7O3S
Molecular Weight642.50 g/mol
Exact Mass641.10
IUPAC NameN-[3-[[[2-(3-bromo-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide
SMILESC=CCN(c1ncccc1CNc1nc(Nc2ccc(N3CCOCC3)c(Br)c2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C25H27BrF3N7O3S/c1-3-9-36(40(2,37)38)23-17(5-4-8-30-23)15-31-22-19(25(27,28)29)16-32-24(34-22)33-18-6-7-21(20(26)14-18)35-10-12-39-13-11-35/h3-8,14,16H,1,9-13,15H2,2H3,(H2,31,32,33,34)
InChIKeyIPFKLMTZBQTUDC-UHFFFAOYSA-N
XLogP4.80
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.50
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(3-bromo-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide?
The IUPAC name of N-[3-[[[2-(3-bromo-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide (CID 134150465) is N-[3-[[[2-(3-bromo-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide.
What is the SMILES notation for N-[3-[[[2-(3-bromo-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide?
The canonical SMILES for N-[3-[[[2-(3-bromo-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide is C=CCN(c1ncccc1CNc1nc(Nc2ccc(N3CCOCC3)c(Br)c2)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-[3-[[[2-(3-bromo-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide?
The InChIKey is IPFKLMTZBQTUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrF3N7O3S/c1-3-9-36(40(2,37)38)23-17(5-4-8-30-23)15-31-22-19(25(27,28)29)16-32-24(34-22)33-18-6-7-21(20(26)14-18)35-10-12-39-13-11-35/h3-8,14,16H,1,9-13,15H2,2H3,(H2,31,32,33,34).
What are the key properties of N-[3-[[[2-(3-bromo-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide?
N-[3-[[[2-(3-bromo-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide has a molecular weight of 642.50 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(3-bromo-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-prop-2-enylmethanesulfonamide is sourced from PubChem (CID 134150465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).