(4-methylpiperazin-1-yl)-[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methanone

C29H32N12O2 — CID 118364793

IUPAC(4-methylpiperazin-1-yl)-[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cnc(N4CCOC(Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2)CC1
InChIInChI=1S/C29H32N12O2/c1-37-7-9-39(10-8-37)28(42)21-5-3-20(4-6-21)22-13-31-29(32-14-22)40-11-12-43-24(18-40)19-41-27-26(35-36-41)30-16-25(34-27)23-15-33-38(2)17-23/h3-6,13-17,24H,7-12,18-19H2,1-2H3
InChIKeyQUUJURGJENHPRO-UHFFFAOYSA-N
MW580.66 g/mol
LogP1.37
Rot. Bonds6

About (4-methylpiperazin-1-yl)-[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methanone

(4-methylpiperazin-1-yl)-[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methanone (PubChem CID 118364793) has the molecular formula C29H32N12O2 and a molecular weight of 580.66 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methanone
PubChem CID118364793
Molecular FormulaC29H32N12O2
Molecular Weight580.66 g/mol
Exact Mass580.28
IUPAC Name(4-methylpiperazin-1-yl)-[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cnc(N4CCOC(Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2)CC1
InChIInChI=1S/C29H32N12O2/c1-37-7-9-39(10-8-37)28(42)21-5-3-20(4-6-21)22-13-31-29(32-14-22)40-11-12-43-24(18-40)19-41-27-26(35-36-41)30-16-25(34-27)23-15-33-38(2)17-23/h3-6,13-17,24H,7-12,18-19H2,1-2H3
InChIKeyQUUJURGJENHPRO-UHFFFAOYSA-N
XLogP1.37
TPSA136.11 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze (4-methylpiperazin-1-yl)-[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methanone 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 (4-methylpiperazin-1-yl)-[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methanone (CID 118364793) is (4-methylpiperazin-1-yl)-[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methanone is CN1CCN(C(=O)c2ccc(-c3cnc(N4CCOC(Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methanone?
The InChIKey is QUUJURGJENHPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N12O2/c1-37-7-9-39(10-8-37)28(42)21-5-3-20(4-6-21)22-13-31-29(32-14-22)40-11-12-43-24(18-40)19-41-27-26(35-36-41)30-16-25(34-27)23-15-33-38(2)17-23/h3-6,13-17,24H,7-12,18-19H2,1-2H3.
What are the key properties of (4-methylpiperazin-1-yl)-[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methanone?
(4-methylpiperazin-1-yl)-[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methanone has a molecular weight of 580.66 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[4-[2-[2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methanone is sourced from PubChem (CID 118364793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).