[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid

C28H29Cl2N7O3S — CID 170430634

IUPAC[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid
SMILESCc1csc(C2(CNC(=O)O)C3CCN(c4cnc5c(-c6cccc(Cl)c6Cl)nn(C6CCCCO6)c5n4)CC32)n1
InChIInChI=1S/C28H29Cl2N7O3S/c1-15-13-41-26(33-15)28(14-32-27(38)39)17-8-9-36(12-18(17)28)20-11-31-24-23(16-5-4-6-19(29)22(16)30)35-37(25(24)34-20)21-7-2-3-10-40-21/h4-6,11,13,17-18,21,32H,2-3,7-10,12,14H2,1H3,(H,38,39)
InChIKeyLMKUREOHMDVCRZ-UHFFFAOYSA-N
MW614.56 g/mol
LogP5.93
Rot. Bonds6

About [3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid

[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid (PubChem CID 170430634) has the molecular formula C28H29Cl2N7O3S and a molecular weight of 614.56 g/mol. Its IUPAC name is [3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid
PubChem CID170430634
Molecular FormulaC28H29Cl2N7O3S
Molecular Weight614.56 g/mol
Exact Mass613.14
IUPAC Name[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid
SMILESCc1csc(C2(CNC(=O)O)C3CCN(c4cnc5c(-c6cccc(Cl)c6Cl)nn(C6CCCCO6)c5n4)CC32)n1
InChIInChI=1S/C28H29Cl2N7O3S/c1-15-13-41-26(33-15)28(14-32-27(38)39)17-8-9-36(12-18(17)28)20-11-31-24-23(16-5-4-6-19(29)22(16)30)35-37(25(24)34-20)21-7-2-3-10-40-21/h4-6,11,13,17-18,21,32H,2-3,7-10,12,14H2,1H3,(H,38,39)
InChIKeyLMKUREOHMDVCRZ-UHFFFAOYSA-N
XLogP5.93
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.56
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?
The IUPAC name of [3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid (CID 170430634) is [3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid.
What is the SMILES notation for [3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?
The canonical SMILES for [3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid is Cc1csc(C2(CNC(=O)O)C3CCN(c4cnc5c(-c6cccc(Cl)c6Cl)nn(C6CCCCO6)c5n4)CC32)n1.
What is the InChIKey of [3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?
The InChIKey is LMKUREOHMDVCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N7O3S/c1-15-13-41-26(33-15)28(14-32-27(38)39)17-8-9-36(12-18(17)28)20-11-31-24-23(16-5-4-6-19(29)22(16)30)35-37(25(24)34-20)21-7-2-3-10-40-21/h4-6,11,13,17-18,21,32H,2-3,7-10,12,14H2,1H3,(H,38,39).
What are the key properties of [3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?
[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid has a molecular weight of 614.56 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid is sourced from PubChem (CID 170430634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).