N-[4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluorophenyl]sulfanylpyrimidin-2-amine

C21H20F3N5S — CID 134601919

IUPACN-[4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluorophenyl]sulfanylpyrimidin-2-amine
SMILESFc1cccc(CN2CCC2)c1CNc1cc(F)c(SNc2ncccn2)c(F)c1
InChIInChI=1S/C21H20F3N5S/c22-17-5-1-4-14(13-29-8-3-9-29)16(17)12-27-15-10-18(23)20(19(24)11-15)30-28-21-25-6-2-7-26-21/h1-2,4-7,10-11,27H,3,8-9,12-13H2,(H,25,26,28)
InChIKeyUUVBPTCSNFAXKZ-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.83
Rot. Bonds8

About N-[4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluorophenyl]sulfanylpyrimidin-2-amine

N-[4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluorophenyl]sulfanylpyrimidin-2-amine (PubChem CID 134601919) has the molecular formula C21H20F3N5S and a molecular weight of 431.49 g/mol. Its IUPAC name is N-[4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluorophenyl]sulfanylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluorophenyl]sulfanylpyrimidin-2-amine
PubChem CID134601919
Molecular FormulaC21H20F3N5S
Molecular Weight431.49 g/mol
Exact Mass431.14
IUPAC NameN-[4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluorophenyl]sulfanylpyrimidin-2-amine
SMILESFc1cccc(CN2CCC2)c1CNc1cc(F)c(SNc2ncccn2)c(F)c1
InChIInChI=1S/C21H20F3N5S/c22-17-5-1-4-14(13-29-8-3-9-29)16(17)12-27-15-10-18(23)20(19(24)11-15)30-28-21-25-6-2-7-26-21/h1-2,4-7,10-11,27H,3,8-9,12-13H2,(H,25,26,28)
InChIKeyUUVBPTCSNFAXKZ-UHFFFAOYSA-N
XLogP4.83
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[2-(azetidin-1-ylmethyl)-6-cyclopropylphenyl]methylamino]-2,6-difluorophenyl]sulfanyl-1,3-thiazol-4-amine
CID 134602540
N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]aniline
CID 158531053
4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585958
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585890
N-[[6-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-2-methyl-3-pyridinyl]sulfanyl]-1,3-thiazol-4-amine
CID 146430550
4-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide
CID 134602259
2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585192
2,6-difluoro-4-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585332
1-[(2,3-difluorophenyl)methyl]azetidine
CID 126989798
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(2-methoxy-4-methylphenyl)methyl]benzenesulfonamide
CID 134598808
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 134586533
4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585181

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluorophenyl]sulfanylpyrimidin-2-amine?
The IUPAC name of N-[4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluorophenyl]sulfanylpyrimidin-2-amine (CID 134601919) is N-[4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluorophenyl]sulfanylpyrimidin-2-amine.
What is the SMILES notation for N-[4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluorophenyl]sulfanylpyrimidin-2-amine?
The canonical SMILES for N-[4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluorophenyl]sulfanylpyrimidin-2-amine is Fc1cccc(CN2CCC2)c1CNc1cc(F)c(SNc2ncccn2)c(F)c1.
What is the InChIKey of N-[4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluorophenyl]sulfanylpyrimidin-2-amine?
The InChIKey is UUVBPTCSNFAXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5S/c22-17-5-1-4-14(13-29-8-3-9-29)16(17)12-27-15-10-18(23)20(19(24)11-15)30-28-21-25-6-2-7-26-21/h1-2,4-7,10-11,27H,3,8-9,12-13H2,(H,25,26,28).
What are the key properties of N-[4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluorophenyl]sulfanylpyrimidin-2-amine?
N-[4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluorophenyl]sulfanylpyrimidin-2-amine has a molecular weight of 431.49 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluorophenyl]sulfanylpyrimidin-2-amine is sourced from PubChem (CID 134601919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).