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

C21H22BrN11O — CID 118629456

IUPAC[(5R)-3-[7-amino-3-[2-(aminomethyl)pyrimidin-5-yl]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESNCc1ncc(-c2cnn3c(N)c(Br)c(C4CC5CC[C@H](C4)N5C(=O)c4ncn[nH]4)nc23)cn1
InChIInChI=1S/C21H22BrN11O/c22-16-17(10-3-12-1-2-13(4-10)32(12)21(34)19-27-9-28-31-19)30-20-14(8-29-33(20)18(16)24)11-6-25-15(5-23)26-7-11/h6-10,12-13H,1-5,23-24H2,(H,27,28,31)/t10?,12-,13?/m1/s1
InChIKeyIONQWZGZZVFDST-YXMLORGKSA-N
MW524.39 g/mol
LogP1.66
Rot. Bonds4

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

[(5R)-3-[7-amino-3-[2-(aminomethyl)pyrimidin-5-yl]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 118629456) has the molecular formula C21H22BrN11O and a molecular weight of 524.39 g/mol. Its IUPAC name is [(5R)-3-[7-amino-3-[2-(aminomethyl)pyrimidin-5-yl]-6-bromopyrazolo[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[(5R)-3-[7-amino-3-[2-(aminomethyl)pyrimidin-5-yl]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID118629456
Molecular FormulaC21H22BrN11O
Molecular Weight524.39 g/mol
Exact Mass523.12
IUPAC Name[(5R)-3-[7-amino-3-[2-(aminomethyl)pyrimidin-5-yl]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESNCc1ncc(-c2cnn3c(N)c(Br)c(C4CC5CC[C@H](C4)N5C(=O)c4ncn[nH]4)nc23)cn1
InChIInChI=1S/C21H22BrN11O/c22-16-17(10-3-12-1-2-13(4-10)32(12)21(34)19-27-9-28-31-19)30-20-14(8-29-33(20)18(16)24)11-6-25-15(5-23)26-7-11/h6-10,12-13H,1-5,23-24H2,(H,27,28,31)/t10?,12-,13?/m1/s1
InChIKeyIONQWZGZZVFDST-YXMLORGKSA-N
XLogP1.66
TPSA169.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.39
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-[7-amino-3-[2-(aminomethyl)pyrimidin-5-yl]-6-bromopyrazolo[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 [(5R)-3-[7-amino-3-[2-(aminomethyl)pyrimidin-5-yl]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 118629456) is [(5R)-3-[7-amino-3-[2-(aminomethyl)pyrimidin-5-yl]-6-bromopyrazolo[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 [(5R)-3-[7-amino-3-[2-(aminomethyl)pyrimidin-5-yl]-6-bromopyrazolo[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 [(5R)-3-[7-amino-3-[2-(aminomethyl)pyrimidin-5-yl]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is NCc1ncc(-c2cnn3c(N)c(Br)c(C4CC5CC[C@H](C4)N5C(=O)c4ncn[nH]4)nc23)cn1.
What is the InChIKey of [(5R)-3-[7-amino-3-[2-(aminomethyl)pyrimidin-5-yl]-6-bromopyrazolo[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 IONQWZGZZVFDST-YXMLORGKSA-N. The full InChI is InChI=1S/C21H22BrN11O/c22-16-17(10-3-12-1-2-13(4-10)32(12)21(34)19-27-9-28-31-19)30-20-14(8-29-33(20)18(16)24)11-6-25-15(5-23)26-7-11/h6-10,12-13H,1-5,23-24H2,(H,27,28,31)/t10?,12-,13?/m1/s1.
What are the key properties of [(5R)-3-[7-amino-3-[2-(aminomethyl)pyrimidin-5-yl]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[(5R)-3-[7-amino-3-[2-(aminomethyl)pyrimidin-5-yl]-6-bromopyrazolo[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 524.39 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-[7-amino-3-[2-(aminomethyl)pyrimidin-5-yl]-6-bromopyrazolo[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 118629456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).