N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-5-amine

C18H22N6 — CID 70810938

IUPACN-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-5-amine
SMILESCN1CCN(Cc2ccc(Nc3cnc4[nH]ncc4c3)cc2)CC1
InChIInChI=1S/C18H22N6/c1-23-6-8-24(9-7-23)13-14-2-4-16(5-3-14)21-17-10-15-11-20-22-18(15)19-12-17/h2-5,10-12,21H,6-9,13H2,1H3,(H,19,20,22)
InChIKeyCMOVSZLMSYEMRT-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.45
Rot. Bonds4

About N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-5-amine

N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-5-amine (PubChem CID 70810938) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-5-amine.

Molecular Properties

Compound NameN-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-5-amine
PubChem CID70810938
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC NameN-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-5-amine
SMILESCN1CCN(Cc2ccc(Nc3cnc4[nH]ncc4c3)cc2)CC1
InChIInChI=1S/C18H22N6/c1-23-6-8-24(9-7-23)13-14-2-4-16(5-3-14)21-17-10-15-11-20-22-18(15)19-12-17/h2-5,10-12,21H,6-9,13H2,1H3,(H,19,20,22)
InChIKeyCMOVSZLMSYEMRT-UHFFFAOYSA-N
XLogP2.45
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-5-amine?
The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-5-amine (CID 70810938) is N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-5-amine.
What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-5-amine?
The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-5-amine is CN1CCN(Cc2ccc(Nc3cnc4[nH]ncc4c3)cc2)CC1.
What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-5-amine?
The InChIKey is CMOVSZLMSYEMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-23-6-8-24(9-7-23)13-14-2-4-16(5-3-14)21-17-10-15-11-20-22-18(15)19-12-17/h2-5,10-12,21H,6-9,13H2,1H3,(H,19,20,22).
What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-5-amine?
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-5-amine has a molecular weight of 322.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-b]pyridin-5-amine is sourced from PubChem (CID 70810938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).