8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-7-fluoro-N-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine

C25H29FN8O2S — CID 174252167

IUPAC8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-7-fluoro-N-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine
SMILESCC(C)c1cc(F)c(N2C[C@H](CS(C)(=O)=O)[C@H]2N)c2cnc(Nc3ccnc(-c4cnn(C)c4)n3)cc12
InChIInChI=1S/C25H29FN8O2S/c1-14(2)17-7-20(26)23(34-12-16(24(34)27)13-37(4,35)36)19-10-29-22(8-18(17)19)31-21-5-6-28-25(32-21)15-9-30-33(3)11-15/h5-11,14,16,24H,12-13,27H2,1-4H3,(H,28,29,31,32)/t16-,24+/m1/s1
InChIKeyVEJLZKXJOCQDRA-GYCJOSAFSA-N
MW524.63 g/mol
LogP3.20
Rot. Bonds7

About 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-7-fluoro-N-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine

8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-7-fluoro-N-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine (PubChem CID 174252167) has the molecular formula C25H29FN8O2S and a molecular weight of 524.63 g/mol. Its IUPAC name is 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-7-fluoro-N-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine.

Molecular Properties

Compound Name8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-7-fluoro-N-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine
PubChem CID174252167
Molecular FormulaC25H29FN8O2S
Molecular Weight524.63 g/mol
Exact Mass524.21
IUPAC Name8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-7-fluoro-N-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine
SMILESCC(C)c1cc(F)c(N2C[C@H](CS(C)(=O)=O)[C@H]2N)c2cnc(Nc3ccnc(-c4cnn(C)c4)n3)cc12
InChIInChI=1S/C25H29FN8O2S/c1-14(2)17-7-20(26)23(34-12-16(24(34)27)13-37(4,35)36)19-10-29-22(8-18(17)19)31-21-5-6-28-25(32-21)15-9-30-33(3)11-15/h5-11,14,16,24H,12-13,27H2,1-4H3,(H,28,29,31,32)/t16-,24+/m1/s1
InChIKeyVEJLZKXJOCQDRA-GYCJOSAFSA-N
XLogP3.20
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-7-fluoro-N-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-7-fluoro-N-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine?
The IUPAC name of 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-7-fluoro-N-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine (CID 174252167) is 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-7-fluoro-N-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine.
What is the SMILES notation for 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-7-fluoro-N-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine?
The canonical SMILES for 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-7-fluoro-N-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine is CC(C)c1cc(F)c(N2C[C@H](CS(C)(=O)=O)[C@H]2N)c2cnc(Nc3ccnc(-c4cnn(C)c4)n3)cc12.
What is the InChIKey of 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-7-fluoro-N-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine?
The InChIKey is VEJLZKXJOCQDRA-GYCJOSAFSA-N. The full InChI is InChI=1S/C25H29FN8O2S/c1-14(2)17-7-20(26)23(34-12-16(24(34)27)13-37(4,35)36)19-10-29-22(8-18(17)19)31-21-5-6-28-25(32-21)15-9-30-33(3)11-15/h5-11,14,16,24H,12-13,27H2,1-4H3,(H,28,29,31,32)/t16-,24+/m1/s1.
What are the key properties of 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-7-fluoro-N-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine?
8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-7-fluoro-N-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine has a molecular weight of 524.63 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,3S)-2-amino-3-(methylsulfonylmethyl)azetidin-1-yl]-7-fluoro-N-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5-propan-2-ylisoquinolin-3-amine is sourced from PubChem (CID 174252167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).