N,N-dimethyl-1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine

C26H30N6 — CID 145492462

IUPACN,N-dimethyl-1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine
SMILESCN(C)Cc1cccc(-c2cnc3n[nH]c(-c4ccc(N5CCN(C)CC5)cc4)c3c2)c1
InChIInChI=1S/C26H30N6/c1-30(2)18-19-5-4-6-21(15-19)22-16-24-25(28-29-26(24)27-17-22)20-7-9-23(10-8-20)32-13-11-31(3)12-14-32/h4-10,15-17H,11-14,18H2,1-3H3,(H,27,28,29)
InChIKeyUCJBUULXPUFMBX-UHFFFAOYSA-N
MW426.57 g/mol
LogP4.11
Rot. Bonds5

About N,N-dimethyl-1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine

N,N-dimethyl-1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine (PubChem CID 145492462) has the molecular formula C26H30N6 and a molecular weight of 426.57 g/mol. Its IUPAC name is N,N-dimethyl-1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine
PubChem CID145492462
Molecular FormulaC26H30N6
Molecular Weight426.57 g/mol
Exact Mass426.25
IUPAC NameN,N-dimethyl-1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine
SMILESCN(C)Cc1cccc(-c2cnc3n[nH]c(-c4ccc(N5CCN(C)CC5)cc4)c3c2)c1
InChIInChI=1S/C26H30N6/c1-30(2)18-19-5-4-6-21(15-19)22-16-24-25(28-29-26(24)27-17-22)20-7-9-23(10-8-20)32-13-11-31(3)12-14-32/h4-10,15-17H,11-14,18H2,1-3H3,(H,27,28,29)
InChIKeyUCJBUULXPUFMBX-UHFFFAOYSA-N
XLogP4.11
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine?
The IUPAC name of N,N-dimethyl-1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine (CID 145492462) is N,N-dimethyl-1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine is CN(C)Cc1cccc(-c2cnc3n[nH]c(-c4ccc(N5CCN(C)CC5)cc4)c3c2)c1.
What is the InChIKey of N,N-dimethyl-1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine?
The InChIKey is UCJBUULXPUFMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6/c1-30(2)18-19-5-4-6-21(15-19)22-16-24-25(28-29-26(24)27-17-22)20-7-9-23(10-8-20)32-13-11-31(3)12-14-32/h4-10,15-17H,11-14,18H2,1-3H3,(H,27,28,29).
What are the key properties of N,N-dimethyl-1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine?
N,N-dimethyl-1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine has a molecular weight of 426.57 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methanamine is sourced from PubChem (CID 145492462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).