[(1R,5S)-3-[7-amino-3-[2-(2-methylindazol-5-yl)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

C29H28N12O3S — CID 67294985

IUPAC[(1R,5S)-3-[7-amino-3-[2-(2-methylindazol-5-yl)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
SMILESCn1cc2cc(-c3ncc(-c4cnn5c(N)c(S(C)(=O)=O)c(C6C[C@H]7CC[C@@H](C6)N7C(=O)c6ncn[nH]6)nc45)cn3)ccc2n1
InChIInChI=1S/C29H28N12O3S/c1-39-13-17-7-15(3-6-22(17)38-39)26-31-10-18(11-32-26)21-12-35-41-25(30)24(45(2,43)44)23(36-28(21)41)16-8-19-4-5-20(9-16)40(19)29(42)27-33-14-34-37-27/h3,6-7,10-14,16,19-20H,4-5,8-9,30H2,1-2H3,(H,33,34,37)/t16?,19-,20+
InChIKeyIBYBJMJPYCETFY-XGSMCBPESA-N
MW624.69 g/mol
LogP2.39
Rot. Bonds5

About [(1R,5S)-3-[7-amino-3-[2-(2-methylindazol-5-yl)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-(2-methylindazol-5-yl)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 67294985) has the molecular formula C29H28N12O3S and a molecular weight of 624.69 g/mol. Its IUPAC name is [(1R,5S)-3-[7-amino-3-[2-(2-methylindazol-5-yl)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-(2-methylindazol-5-yl)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 CID67294985
Molecular FormulaC29H28N12O3S
Molecular Weight624.69 g/mol
Exact Mass624.21
IUPAC Name[(1R,5S)-3-[7-amino-3-[2-(2-methylindazol-5-yl)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
SMILESCn1cc2cc(-c3ncc(-c4cnn5c(N)c(S(C)(=O)=O)c(C6C[C@H]7CC[C@@H](C6)N7C(=O)c6ncn[nH]6)nc45)cn3)ccc2n1
InChIInChI=1S/C29H28N12O3S/c1-39-13-17-7-15(3-6-22(17)38-39)26-31-10-18(11-32-26)21-12-35-41-25(30)24(45(2,43)44)23(36-28(21)41)16-8-19-4-5-20(9-16)40(19)29(42)27-33-14-34-37-27/h3,6-7,10-14,16,19-20H,4-5,8-9,30H2,1-2H3,(H,33,34,37)/t16?,19-,20+
InChIKeyIBYBJMJPYCETFY-XGSMCBPESA-N
XLogP2.39
TPSA195.83 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze [(1R,5S)-3-[7-amino-3-[2-(2-methylindazol-5-yl)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-(2-methylindazol-5-yl)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-(2-methylindazol-5-yl)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 67294985) is [(1R,5S)-3-[7-amino-3-[2-(2-methylindazol-5-yl)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-(2-methylindazol-5-yl)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-(2-methylindazol-5-yl)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 Cn1cc2cc(-c3ncc(-c4cnn5c(N)c(S(C)(=O)=O)c(C6C[C@H]7CC[C@@H](C6)N7C(=O)c6ncn[nH]6)nc45)cn3)ccc2n1.
What is the InChIKey of [(1R,5S)-3-[7-amino-3-[2-(2-methylindazol-5-yl)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 IBYBJMJPYCETFY-XGSMCBPESA-N. The full InChI is InChI=1S/C29H28N12O3S/c1-39-13-17-7-15(3-6-22(17)38-39)26-31-10-18(11-32-26)21-12-35-41-25(30)24(45(2,43)44)23(36-28(21)41)16-8-19-4-5-20(9-16)40(19)29(42)27-33-14-34-37-27/h3,6-7,10-14,16,19-20H,4-5,8-9,30H2,1-2H3,(H,33,34,37)/t16?,19-,20+.
What are the key properties of [(1R,5S)-3-[7-amino-3-[2-(2-methylindazol-5-yl)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-(2-methylindazol-5-yl)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 624.69 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[7-amino-3-[2-(2-methylindazol-5-yl)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 67294985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).