[(1S,6R,7R)-7-(2-chlorophenyl)-3-[3-(2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C27H27ClN8 — CID 164850858

IUPAC[(1S,6R,7R)-7-(2-chlorophenyl)-3-[3-(2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1c(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4Cl)cnc23)ccc2nn(C)cc12
InChIInChI=1S/C27H27ClN8/c1-15-16(7-8-22-17(15)12-35(2)34-22)24-25-26(33-32-24)31-23(11-30-25)36-10-9-18-20(13-36)27(18,14-29)19-5-3-4-6-21(19)28/h3-8,11-12,18,20H,9-10,13-14,29H2,1-2H3,(H,31,32,33)/t18-,20+,27-/m1/s1
InChIKeyJZJAAABQYRITRF-ZNFWPTJWSA-N
MW499.02 g/mol
LogP4.22
Rot. Bonds4

About [(1S,6R,7R)-7-(2-chlorophenyl)-3-[3-(2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[(1S,6R,7R)-7-(2-chlorophenyl)-3-[3-(2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850858) has the molecular formula C27H27ClN8 and a molecular weight of 499.02 g/mol. Its IUPAC name is [(1S,6R,7R)-7-(2-chlorophenyl)-3-[3-(2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[(1S,6R,7R)-7-(2-chlorophenyl)-3-[3-(2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164850858
Molecular FormulaC27H27ClN8
Molecular Weight499.02 g/mol
Exact Mass498.20
IUPAC Name[(1S,6R,7R)-7-(2-chlorophenyl)-3-[3-(2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1c(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4Cl)cnc23)ccc2nn(C)cc12
InChIInChI=1S/C27H27ClN8/c1-15-16(7-8-22-17(15)12-35(2)34-22)24-25-26(33-32-24)31-23(11-30-25)36-10-9-18-20(13-36)27(18,14-29)19-5-3-4-6-21(19)28/h3-8,11-12,18,20H,9-10,13-14,29H2,1-2H3,(H,31,32,33)/t18-,20+,27-/m1/s1
InChIKeyJZJAAABQYRITRF-ZNFWPTJWSA-N
XLogP4.22
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7R)-7-(2-chlorophenyl)-3-[3-(2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [(1S,6R,7R)-7-(2-chlorophenyl)-3-[3-(2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850858) is [(1S,6R,7R)-7-(2-chlorophenyl)-3-[3-(2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [(1S,6R,7R)-7-(2-chlorophenyl)-3-[3-(2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [(1S,6R,7R)-7-(2-chlorophenyl)-3-[3-(2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is Cc1c(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4Cl)cnc23)ccc2nn(C)cc12.
What is the InChIKey of [(1S,6R,7R)-7-(2-chlorophenyl)-3-[3-(2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is JZJAAABQYRITRF-ZNFWPTJWSA-N. The full InChI is InChI=1S/C27H27ClN8/c1-15-16(7-8-22-17(15)12-35(2)34-22)24-25-26(33-32-24)31-23(11-30-25)36-10-9-18-20(13-36)27(18,14-29)19-5-3-4-6-21(19)28/h3-8,11-12,18,20H,9-10,13-14,29H2,1-2H3,(H,31,32,33)/t18-,20+,27-/m1/s1.
What are the key properties of [(1S,6R,7R)-7-(2-chlorophenyl)-3-[3-(2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(1S,6R,7R)-7-(2-chlorophenyl)-3-[3-(2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 499.02 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7R)-7-(2-chlorophenyl)-3-[3-(2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).