4-(aminomethyl)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N,N,3-trimethylpiperidine-4-carboxamide

C23H28ClN9O — CID 164860816

IUPAC4-(aminomethyl)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N,N,3-trimethylpiperidine-4-carboxamide
SMILESCC1CN(c2cnc3c(-c4ccc5nn(C)cc5c4Cl)[nH]nc3n2)CCC1(CN)C(=O)N(C)C
InChIInChI=1S/C23H28ClN9O/c1-13-10-33(8-7-23(13,12-25)22(34)31(2)3)17-9-26-20-19(28-29-21(20)27-17)14-5-6-16-15(18(14)24)11-32(4)30-16/h5-6,9,11,13H,7-8,10,12,25H2,1-4H3,(H,27,28,29)
InChIKeyIWAUWNDKIHUDAW-UHFFFAOYSA-N
MW481.99 g/mol
LogP2.44
Rot. Bonds4

About 4-(aminomethyl)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N,N,3-trimethylpiperidine-4-carboxamide

4-(aminomethyl)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N,N,3-trimethylpiperidine-4-carboxamide (PubChem CID 164860816) has the molecular formula C23H28ClN9O and a molecular weight of 481.99 g/mol. Its IUPAC name is 4-(aminomethyl)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N,N,3-trimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N,N,3-trimethylpiperidine-4-carboxamide
PubChem CID164860816
Molecular FormulaC23H28ClN9O
Molecular Weight481.99 g/mol
Exact Mass481.21
IUPAC Name4-(aminomethyl)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N,N,3-trimethylpiperidine-4-carboxamide
SMILESCC1CN(c2cnc3c(-c4ccc5nn(C)cc5c4Cl)[nH]nc3n2)CCC1(CN)C(=O)N(C)C
InChIInChI=1S/C23H28ClN9O/c1-13-10-33(8-7-23(13,12-25)22(34)31(2)3)17-9-26-20-19(28-29-21(20)27-17)14-5-6-16-15(18(14)24)11-32(4)30-16/h5-6,9,11,13H,7-8,10,12,25H2,1-4H3,(H,27,28,29)
InChIKeyIWAUWNDKIHUDAW-UHFFFAOYSA-N
XLogP2.44
TPSA121.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.99
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N,N,3-trimethylpiperidine-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N,N,3-trimethylpiperidine-4-carboxamide (CID 164860816) is 4-(aminomethyl)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N,N,3-trimethylpiperidine-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N,N,3-trimethylpiperidine-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N,N,3-trimethylpiperidine-4-carboxamide is CC1CN(c2cnc3c(-c4ccc5nn(C)cc5c4Cl)[nH]nc3n2)CCC1(CN)C(=O)N(C)C.
What is the InChIKey of 4-(aminomethyl)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N,N,3-trimethylpiperidine-4-carboxamide?
The InChIKey is IWAUWNDKIHUDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN9O/c1-13-10-33(8-7-23(13,12-25)22(34)31(2)3)17-9-26-20-19(28-29-21(20)27-17)14-5-6-16-15(18(14)24)11-32(4)30-16/h5-6,9,11,13H,7-8,10,12,25H2,1-4H3,(H,27,28,29).
What are the key properties of 4-(aminomethyl)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N,N,3-trimethylpiperidine-4-carboxamide?
4-(aminomethyl)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N,N,3-trimethylpiperidine-4-carboxamide has a molecular weight of 481.99 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N,N,3-trimethylpiperidine-4-carboxamide is sourced from PubChem (CID 164860816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).