N-[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

C20H22F3N7O2S — CID 25116676

IUPACN-[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1nc(Nc2ccc(CN)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C20H22F3N7O2S/c1-30(33(2,31)32)18-14(4-3-9-25-18)11-26-17-16(20(21,22)23)12-27-19(29-17)28-15-7-5-13(10-24)6-8-15/h3-9,12H,10-11,24H2,1-2H3,(H2,26,27,28,29)
InChIKeyFZRNFOKCNYBPHI-UHFFFAOYSA-N
MW481.50 g/mol
LogP3.10
Rot. Bonds8

About N-[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 25116676) has the molecular formula C20H22F3N7O2S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID25116676
Molecular FormulaC20H22F3N7O2S
Molecular Weight481.50 g/mol
Exact Mass481.15
IUPAC NameN-[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1nc(Nc2ccc(CN)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C20H22F3N7O2S/c1-30(33(2,31)32)18-14(4-3-9-25-18)11-26-17-16(20(21,22)23)12-27-19(29-17)28-15-7-5-13(10-24)6-8-15/h3-9,12H,10-11,24H2,1-2H3,(H2,26,27,28,29)
InChIKeyFZRNFOKCNYBPHI-UHFFFAOYSA-N
XLogP3.10
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 25116676) is N-[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is CN(c1ncccc1CNc1nc(Nc2ccc(CN)cc2)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is FZRNFOKCNYBPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O2S/c1-30(33(2,31)32)18-14(4-3-9-25-18)11-26-17-16(20(21,22)23)12-27-19(29-17)28-15-7-5-13(10-24)6-8-15/h3-9,12H,10-11,24H2,1-2H3,(H2,26,27,28,29).
What are the key properties of N-[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 481.50 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 25116676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).