N-[[5,5-difluoro-2-[2-methyl-4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-2-ium-1-yl]piperidin-3-yl]methyl]-7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-amine

C34H39F2N14+ — CID 123326519

IUPACN-[[5,5-difluoro-2-[2-methyl-4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-2-ium-1-yl]piperidin-3-yl]methyl]-7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-amine
SMILESCn1cc(-c2cc3nccnc3c(NCC3CC(F)(F)CNC3n3cc(-c4cc5nccnc5c(NCC5CCCNC5)n4)c[n+]3C)n2)cn1
InChIInChI=1S/C34H39F2N14/c1-48-17-23(16-45-48)25-10-27-30(41-9-6-38-27)32(46-25)43-15-22-12-34(35,36)20-44-33(22)50-19-24(18-49(50)2)26-11-28-29(40-8-7-39-28)31(47-26)42-14-21-4-3-5-37-13-21/h6-11,16-19,21-22,33,37,44H,3-5,12-15,20H2,1-2H3,(H,42,47)(H,43,46)/q+1
InChIKeyQOSBZKURNHVMFD-UHFFFAOYSA-N
MW681.78 g/mol
LogP3.32
Rot. Bonds9

About N-[[5,5-difluoro-2-[2-methyl-4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-2-ium-1-yl]piperidin-3-yl]methyl]-7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-amine

N-[[5,5-difluoro-2-[2-methyl-4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-2-ium-1-yl]piperidin-3-yl]methyl]-7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-amine (PubChem CID 123326519) has the molecular formula C34H39F2N14+ and a molecular weight of 681.78 g/mol. Its IUPAC name is N-[[5,5-difluoro-2-[2-methyl-4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-2-ium-1-yl]piperidin-3-yl]methyl]-7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-amine.

Molecular Properties

Compound NameN-[[5,5-difluoro-2-[2-methyl-4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-2-ium-1-yl]piperidin-3-yl]methyl]-7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-amine
PubChem CID123326519
Molecular FormulaC34H39F2N14+
Molecular Weight681.78 g/mol
Exact Mass681.34
IUPAC NameN-[[5,5-difluoro-2-[2-methyl-4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-2-ium-1-yl]piperidin-3-yl]methyl]-7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-amine
SMILESCn1cc(-c2cc3nccnc3c(NCC3CC(F)(F)CNC3n3cc(-c4cc5nccnc5c(NCC5CCCNC5)n4)c[n+]3C)n2)cn1
InChIInChI=1S/C34H39F2N14/c1-48-17-23(16-45-48)25-10-27-30(41-9-6-38-27)32(46-25)43-15-22-12-34(35,36)20-44-33(22)50-19-24(18-49(50)2)26-11-28-29(40-8-7-39-28)31(47-26)42-14-21-4-3-5-37-13-21/h6-11,16-19,21-22,33,37,44H,3-5,12-15,20H2,1-2H3,(H,42,47)(H,43,46)/q+1
InChIKeyQOSBZKURNHVMFD-UHFFFAOYSA-N
XLogP3.32
TPSA152.09 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.78
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[[5,5-difluoro-2-[2-methyl-4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-2-ium-1-yl]piperidin-3-yl]methyl]-7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Avapritinib
CID 118023034
1-{6-[(3r)-4,4-Difluoropiperidin-3-Yl]pyridin-2-Yl}-6-(6-Methylpyrazin-2-Yl)-1h-Pyrazolo[4,3-C]pyridine
CID 89914568
N-ethyl-6-[1-(6-piperazin-1-yl-2-pyridinyl)pyrazolo[4,3-c]pyridin-6-yl]pyrazin-2-amine
CID 89914090
6-(6-Ethynylpyrazin-2-yl)-1-(6-piperazin-1-yl-2-pyridinyl)pyrazolo[4,3-c]pyridine
CID 89914096
1-[6-(1,4-Diazepan-1-yl)-2-pyridinyl]-6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridine
CID 72715291
9-ethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine
CID 118578642
1-[6-(1,4-Diazepan-1-yl)-2-pyridinyl]-6-(6-methylpyrazin-2-yl)pyrazolo[4,5-b]pyridine
CID 137643257
N-[[(3S)-piperidin-3-yl]methyl]-7-(1H-pyrazol-4-yl)pyrido[3,4-b]pyrazin-5-amine
CID 66556535
N-[[(2S)-1-methylpiperazin-2-yl]methyl]-7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-amine
CID 68290508
N-[(5,5-difluoropiperidin-3-yl)methyl]-7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-amine
CID 68309298
7-(1-methylpyrazol-4-yl)-N-[[(3S)-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine
CID 68309299
N-[(5,5-difluoropiperidin-3-yl)methyl]-7-[6-(dimethylamino)pyridin-3-yl]pyrido[3,4-b]pyrazin-5-amine
CID 68310172

Frequently Asked Questions

What is the IUPAC name of N-[[5,5-difluoro-2-[2-methyl-4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-2-ium-1-yl]piperidin-3-yl]methyl]-7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-amine?
The IUPAC name of N-[[5,5-difluoro-2-[2-methyl-4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-2-ium-1-yl]piperidin-3-yl]methyl]-7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-amine (CID 123326519) is N-[[5,5-difluoro-2-[2-methyl-4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-2-ium-1-yl]piperidin-3-yl]methyl]-7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-amine.
What is the SMILES notation for N-[[5,5-difluoro-2-[2-methyl-4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-2-ium-1-yl]piperidin-3-yl]methyl]-7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-amine?
The canonical SMILES for N-[[5,5-difluoro-2-[2-methyl-4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-2-ium-1-yl]piperidin-3-yl]methyl]-7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-amine is Cn1cc(-c2cc3nccnc3c(NCC3CC(F)(F)CNC3n3cc(-c4cc5nccnc5c(NCC5CCCNC5)n4)c[n+]3C)n2)cn1.
What is the InChIKey of N-[[5,5-difluoro-2-[2-methyl-4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-2-ium-1-yl]piperidin-3-yl]methyl]-7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-amine?
The InChIKey is QOSBZKURNHVMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F2N14/c1-48-17-23(16-45-48)25-10-27-30(41-9-6-38-27)32(46-25)43-15-22-12-34(35,36)20-44-33(22)50-19-24(18-49(50)2)26-11-28-29(40-8-7-39-28)31(47-26)42-14-21-4-3-5-37-13-21/h6-11,16-19,21-22,33,37,44H,3-5,12-15,20H2,1-2H3,(H,42,47)(H,43,46)/q+1.
What are the key properties of N-[[5,5-difluoro-2-[2-methyl-4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-2-ium-1-yl]piperidin-3-yl]methyl]-7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-amine?
N-[[5,5-difluoro-2-[2-methyl-4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-2-ium-1-yl]piperidin-3-yl]methyl]-7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-amine has a molecular weight of 681.78 g/mol, XLogP of 3.32, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5,5-difluoro-2-[2-methyl-4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]pyrazol-2-ium-1-yl]piperidin-3-yl]methyl]-7-(1-methylpyrazol-4-yl)pyrido[3,4-b]pyrazin-5-amine is sourced from PubChem (CID 123326519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).