[(1R,5S)-3-[7-amino-3-[2-(3-fluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

C28H27FN10O4S — CID 71115715

IUPAC[(1R,5S)-3-[7-amino-3-[2-(3-fluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCOc1ccc(-c2ncc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)cc1F
InChIInChI=1S/C28H27FN10O4S/c1-43-21-6-3-14(9-20(21)29)25-31-10-16(11-32-25)19-12-35-39-24(30)23(44(2,41)42)22(36-27(19)39)15-7-17-4-5-18(8-15)38(17)28(40)26-33-13-34-37-26/h3,6,9-13,15,17-18H,4-5,7-8,30H2,1-2H3,(H,33,34,37)/t15?,17-,18+
InChIKeyOYPRUKKBKINXNH-ZNXRZULTSA-N
MW618.66 g/mol
LogP2.66
Rot. Bonds6

About [(1R,5S)-3-[7-amino-3-[2-(3-fluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

[(1R,5S)-3-[7-amino-3-[2-(3-fluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 71115715) has the molecular formula C28H27FN10O4S and a molecular weight of 618.66 g/mol. Its IUPAC name is [(1R,5S)-3-[7-amino-3-[2-(3-fluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-3-[7-amino-3-[2-(3-fluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID71115715
Molecular FormulaC28H27FN10O4S
Molecular Weight618.66 g/mol
Exact Mass618.19
IUPAC Name[(1R,5S)-3-[7-amino-3-[2-(3-fluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCOc1ccc(-c2ncc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)cc1F
InChIInChI=1S/C28H27FN10O4S/c1-43-21-6-3-14(9-20(21)29)25-31-10-16(11-32-25)19-12-35-39-24(30)23(44(2,41)42)22(36-27(19)39)15-7-17-4-5-18(8-15)38(17)28(40)26-33-13-34-37-26/h3,6,9-13,15,17-18H,4-5,7-8,30H2,1-2H3,(H,33,34,37)/t15?,17-,18+
InChIKeyOYPRUKKBKINXNH-ZNXRZULTSA-N
XLogP2.66
TPSA187.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(1R,5S)-3-[7-amino-3-[2-(3-fluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[7-amino-3-[2-(3-fluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(1R,5S)-3-[7-amino-3-[2-(3-fluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 71115715) is [(1R,5S)-3-[7-amino-3-[2-(3-fluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(1R,5S)-3-[7-amino-3-[2-(3-fluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(1R,5S)-3-[7-amino-3-[2-(3-fluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is COc1ccc(-c2ncc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)cc1F.
What is the InChIKey of [(1R,5S)-3-[7-amino-3-[2-(3-fluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is OYPRUKKBKINXNH-ZNXRZULTSA-N. The full InChI is InChI=1S/C28H27FN10O4S/c1-43-21-6-3-14(9-20(21)29)25-31-10-16(11-32-25)19-12-35-39-24(30)23(44(2,41)42)22(36-27(19)39)15-7-17-4-5-18(8-15)38(17)28(40)26-33-13-34-37-26/h3,6,9-13,15,17-18H,4-5,7-8,30H2,1-2H3,(H,33,34,37)/t15?,17-,18+.
What are the key properties of [(1R,5S)-3-[7-amino-3-[2-(3-fluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[(1R,5S)-3-[7-amino-3-[2-(3-fluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 618.66 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[7-amino-3-[2-(3-fluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 71115715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).