[(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C22H21Cl2N7S — CID 164850792

IUPAC[(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6cccc(Cl)c6Cl)[nH]nc5n4)C[C@@H]32)n1
InChIInChI=1S/C22H21Cl2N7S/c1-11-9-32-21(27-11)22(10-25)13-5-6-31(8-14(13)22)16-7-26-19-18(29-30-20(19)28-16)12-3-2-4-15(23)17(12)24/h2-4,7,9,13-14H,5-6,8,10,25H2,1H3,(H,28,29,30)/t13-,14+,22+/m1/s1
InChIKeyBDJJZYXDJQVPIV-QLEMLULZSA-N
MW486.43 g/mol
LogP4.44
Rot. Bonds4

About [(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850792) has the molecular formula C22H21Cl2N7S and a molecular weight of 486.43 g/mol. Its IUPAC name is [(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164850792
Molecular FormulaC22H21Cl2N7S
Molecular Weight486.43 g/mol
Exact Mass485.10
IUPAC Name[(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6cccc(Cl)c6Cl)[nH]nc5n4)C[C@@H]32)n1
InChIInChI=1S/C22H21Cl2N7S/c1-11-9-32-21(27-11)22(10-25)13-5-6-31(8-14(13)22)16-7-26-19-18(29-30-20(19)28-16)12-3-2-4-15(23)17(12)24/h2-4,7,9,13-14H,5-6,8,10,25H2,1H3,(H,28,29,30)/t13-,14+,22+/m1/s1
InChIKeyBDJJZYXDJQVPIV-QLEMLULZSA-N
XLogP4.44
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.43
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850792) is [(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is Cc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6cccc(Cl)c6Cl)[nH]nc5n4)C[C@@H]32)n1.
What is the InChIKey of [(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is BDJJZYXDJQVPIV-QLEMLULZSA-N. The full InChI is InChI=1S/C22H21Cl2N7S/c1-11-9-32-21(27-11)22(10-25)13-5-6-31(8-14(13)22)16-7-26-19-18(29-30-20(19)28-16)12-3-2-4-15(23)17(12)24/h2-4,7,9,13-14H,5-6,8,10,25H2,1H3,(H,28,29,30)/t13-,14+,22+/m1/s1.
What are the key properties of [(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 486.43 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7S)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).