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

C30H34N12O — CID 118364764

IUPAC(4-methylpiperazin-1-yl)-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cnc(N4CCCC(Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2)CC1
InChIInChI=1S/C30H34N12O/c1-38-10-12-40(13-11-38)29(43)23-7-5-22(6-8-23)24-14-32-30(33-15-24)41-9-3-4-21(18-41)19-42-28-27(36-37-42)31-17-26(35-28)25-16-34-39(2)20-25/h5-8,14-17,20-21H,3-4,9-13,18-19H2,1-2H3
InChIKeyNWLXCTFREUEOMD-UHFFFAOYSA-N
MW578.69 g/mol
LogP2.38
Rot. Bonds6

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

(4-methylpiperazin-1-yl)-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone (PubChem CID 118364764) has the molecular formula C30H34N12O and a molecular weight of 578.69 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone
PubChem CID118364764
Molecular FormulaC30H34N12O
Molecular Weight578.69 g/mol
Exact Mass578.30
IUPAC Name(4-methylpiperazin-1-yl)-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cnc(N4CCCC(Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2)CC1
InChIInChI=1S/C30H34N12O/c1-38-10-12-40(13-11-38)29(43)23-7-5-22(6-8-23)24-14-32-30(33-15-24)41-9-3-4-21(18-41)19-42-28-27(36-37-42)31-17-26(35-28)25-16-34-39(2)20-25/h5-8,14-17,20-21H,3-4,9-13,18-19H2,1-2H3
InChIKeyNWLXCTFREUEOMD-UHFFFAOYSA-N
XLogP2.38
TPSA126.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone (CID 118364764) is (4-methylpiperazin-1-yl)-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone is CN1CCN(C(=O)c2ccc(-c3cnc(N4CCCC(Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone?
The InChIKey is NWLXCTFREUEOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N12O/c1-38-10-12-40(13-11-38)29(43)23-7-5-22(6-8-23)24-14-32-30(33-15-24)41-9-3-4-21(18-41)19-42-28-27(36-37-42)31-17-26(35-28)25-16-34-39(2)20-25/h5-8,14-17,20-21H,3-4,9-13,18-19H2,1-2H3.
What are the key properties of (4-methylpiperazin-1-yl)-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone?
(4-methylpiperazin-1-yl)-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone has a molecular weight of 578.69 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[4-[2-[3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone is sourced from PubChem (CID 118364764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).