(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine

C29H39IN8O2 — CID 172573675

IUPAC(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine
SMILESC=Cc1nn(C2CCCCO2)c2c(C)nc(-c3c(C)nn(C)c3O[C@@H](C)CN(C)Cc3c(I)c(C)nn3C)cc12
InChIInChI=1S/C29H39IN8O2/c1-9-22-21-14-23(31-20(5)28(21)38(34-22)25-12-10-11-13-39-25)26-18(3)32-37(8)29(26)40-17(2)15-35(6)16-24-27(30)19(4)33-36(24)7/h9,14,17,25H,1,10-13,15-16H2,2-8H3/t17-,25?/m0/s1
InChIKeyKXLNWUWONMYOHD-LFUZPPSTSA-N
MW658.59 g/mol
LogP5.34
Rot. Bonds9

About (2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine

(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine (PubChem CID 172573675) has the molecular formula C29H39IN8O2 and a molecular weight of 658.59 g/mol. Its IUPAC name is (2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine
PubChem CID172573675
Molecular FormulaC29H39IN8O2
Molecular Weight658.59 g/mol
Exact Mass658.22
IUPAC Name(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine
SMILESC=Cc1nn(C2CCCCO2)c2c(C)nc(-c3c(C)nn(C)c3O[C@@H](C)CN(C)Cc3c(I)c(C)nn3C)cc12
InChIInChI=1S/C29H39IN8O2/c1-9-22-21-14-23(31-20(5)28(21)38(34-22)25-12-10-11-13-39-25)26-18(3)32-37(8)29(26)40-17(2)15-35(6)16-24-27(30)19(4)33-36(24)7/h9,14,17,25H,1,10-13,15-16H2,2-8H3/t17-,25?/m0/s1
InChIKeyKXLNWUWONMYOHD-LFUZPPSTSA-N
XLogP5.34
TPSA88.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.59
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine 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 (2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine?
The IUPAC name of (2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine (CID 172573675) is (2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine.
What is the SMILES notation for (2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine?
The canonical SMILES for (2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine is C=Cc1nn(C2CCCCO2)c2c(C)nc(-c3c(C)nn(C)c3O[C@@H](C)CN(C)Cc3c(I)c(C)nn3C)cc12.
What is the InChIKey of (2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine?
The InChIKey is KXLNWUWONMYOHD-LFUZPPSTSA-N. The full InChI is InChI=1S/C29H39IN8O2/c1-9-22-21-14-23(31-20(5)28(21)38(34-22)25-12-10-11-13-39-25)26-18(3)32-37(8)29(26)40-17(2)15-35(6)16-24-27(30)19(4)33-36(24)7/h9,14,17,25H,1,10-13,15-16H2,2-8H3/t17-,25?/m0/s1.
What are the key properties of (2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine?
(2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine has a molecular weight of 658.59 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[3-ethenyl-7-methyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1,3-dimethylpyrazol-5-yl]oxy-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpropan-1-amine is sourced from PubChem (CID 172573675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).