7-[4-[1-amino-2-(3,5-difluorophenyl)ethyl]-2-methylsulfanylpyrimidin-5-yl]-1-methylindazol-3-amine;hydrochloride

C21H21ClF2N6S — CID 90376359

IUPAC7-[4-[1-amino-2-(3,5-difluorophenyl)ethyl]-2-methylsulfanylpyrimidin-5-yl]-1-methylindazol-3-amine;hydrochloride
SMILESCSc1ncc(-c2cccc3c(N)nn(C)c23)c(C(N)Cc2cc(F)cc(F)c2)n1.Cl
InChIInChI=1S/C21H20F2N6S.ClH/c1-29-19-14(4-3-5-15(19)20(25)28-29)16-10-26-21(30-2)27-18(16)17(24)8-11-6-12(22)9-13(23)7-11;/h3-7,9-10,17H,8,24H2,1-2H3,(H2,25,28);1H
InChIKeyYMPZJJBTUPKBJD-UHFFFAOYSA-N
MW462.96 g/mol
LogP4.28
Rot. Bonds5

About 7-[4-[1-amino-2-(3,5-difluorophenyl)ethyl]-2-methylsulfanylpyrimidin-5-yl]-1-methylindazol-3-amine;hydrochloride

7-[4-[1-amino-2-(3,5-difluorophenyl)ethyl]-2-methylsulfanylpyrimidin-5-yl]-1-methylindazol-3-amine;hydrochloride (PubChem CID 90376359) has the molecular formula C21H21ClF2N6S and a molecular weight of 462.96 g/mol. Its IUPAC name is 7-[4-[1-amino-2-(3,5-difluorophenyl)ethyl]-2-methylsulfanylpyrimidin-5-yl]-1-methylindazol-3-amine;hydrochloride.

Molecular Properties

Compound Name7-[4-[1-amino-2-(3,5-difluorophenyl)ethyl]-2-methylsulfanylpyrimidin-5-yl]-1-methylindazol-3-amine;hydrochloride
PubChem CID90376359
Molecular FormulaC21H21ClF2N6S
Molecular Weight462.96 g/mol
Exact Mass462.12
IUPAC Name7-[4-[1-amino-2-(3,5-difluorophenyl)ethyl]-2-methylsulfanylpyrimidin-5-yl]-1-methylindazol-3-amine;hydrochloride
SMILESCSc1ncc(-c2cccc3c(N)nn(C)c23)c(C(N)Cc2cc(F)cc(F)c2)n1.Cl
InChIInChI=1S/C21H20F2N6S.ClH/c1-29-19-14(4-3-5-15(19)20(25)28-29)16-10-26-21(30-2)27-18(16)17(24)8-11-6-12(22)9-13(23)7-11;/h3-7,9-10,17H,8,24H2,1-2H3,(H2,25,28);1H
InChIKeyYMPZJJBTUPKBJD-UHFFFAOYSA-N
XLogP4.28
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine
CID 123455575
N-[(1S)-1-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
CID 90385622
N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide
CID 118955331
(3S)-4-(3,5-difluorophenyl)-3-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]butanamide
CID 140656216
N-[7-[5-amino-2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
CID 90281578
N-[7-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;hydrochloride
CID 135370986
N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
CID 144693989
N-[1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide
CID 123704273
N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 78322651
N-[7-[5-amino-2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 131732937
[[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-2-methanimidoyl-3-pyridinyl]amino] thiohypofluorite
CID 142466306
N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
CID 135267230

Frequently Asked Questions

What is the IUPAC name of 7-[4-[1-amino-2-(3,5-difluorophenyl)ethyl]-2-methylsulfanylpyrimidin-5-yl]-1-methylindazol-3-amine;hydrochloride?
The IUPAC name of 7-[4-[1-amino-2-(3,5-difluorophenyl)ethyl]-2-methylsulfanylpyrimidin-5-yl]-1-methylindazol-3-amine;hydrochloride (CID 90376359) is 7-[4-[1-amino-2-(3,5-difluorophenyl)ethyl]-2-methylsulfanylpyrimidin-5-yl]-1-methylindazol-3-amine;hydrochloride.
What is the SMILES notation for 7-[4-[1-amino-2-(3,5-difluorophenyl)ethyl]-2-methylsulfanylpyrimidin-5-yl]-1-methylindazol-3-amine;hydrochloride?
The canonical SMILES for 7-[4-[1-amino-2-(3,5-difluorophenyl)ethyl]-2-methylsulfanylpyrimidin-5-yl]-1-methylindazol-3-amine;hydrochloride is CSc1ncc(-c2cccc3c(N)nn(C)c23)c(C(N)Cc2cc(F)cc(F)c2)n1.Cl.
What is the InChIKey of 7-[4-[1-amino-2-(3,5-difluorophenyl)ethyl]-2-methylsulfanylpyrimidin-5-yl]-1-methylindazol-3-amine;hydrochloride?
The InChIKey is YMPZJJBTUPKBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6S.ClH/c1-29-19-14(4-3-5-15(19)20(25)28-29)16-10-26-21(30-2)27-18(16)17(24)8-11-6-12(22)9-13(23)7-11;/h3-7,9-10,17H,8,24H2,1-2H3,(H2,25,28);1H.
What are the key properties of 7-[4-[1-amino-2-(3,5-difluorophenyl)ethyl]-2-methylsulfanylpyrimidin-5-yl]-1-methylindazol-3-amine;hydrochloride?
7-[4-[1-amino-2-(3,5-difluorophenyl)ethyl]-2-methylsulfanylpyrimidin-5-yl]-1-methylindazol-3-amine;hydrochloride has a molecular weight of 462.96 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[1-amino-2-(3,5-difluorophenyl)ethyl]-2-methylsulfanylpyrimidin-5-yl]-1-methylindazol-3-amine;hydrochloride is sourced from PubChem (CID 90376359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).