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

C30H35ClN12O — CID 118364766

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

(4-methylpiperazin-1-yl)-[4-[2-[(3S)-3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone;hydrochloride (PubChem CID 118364766) has the molecular formula C30H35ClN12O and a molecular weight of 615.15 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-[2-[(3S)-3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone;hydrochloride.

Molecular Properties

• Compound Name: (4-methylpiperazin-1-yl)-[4-[2-[(3S)-3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone;hydrochloride
• PubChem CID: 118364766
• Molecular Formula: C30H35ClN12O
• Molecular Weight: 615.15 g/mol
• Exact Mass: 614.27
• IUPAC Name: (4-methylpiperazin-1-yl)-[4-[2-[(3S)-3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone;hydrochloride
• SMILES: CN1CCN(C(=O)c2ccc(-c3cnc(N4CCC[C@H](Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2)CC1.Cl
• InChI: InChI=1S/C30H34N12O.ClH/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;1H/t21-;/m0./s1
• InChIKey: QVNLVXORRNHHDA-BOXHHOBZSA-N
• XLogP: 2.80
• TPSA: 126.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.15
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-[2-[(3S)-3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone;hydrochloride?

The IUPAC name of (4-methylpiperazin-1-yl)-[4-[2-[(3S)-3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone;hydrochloride (CID 118364766) is (4-methylpiperazin-1-yl)-[4-[2-[(3S)-3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone;hydrochloride.

What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-[2-[(3S)-3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone;hydrochloride?

The canonical SMILES for (4-methylpiperazin-1-yl)-[4-[2-[(3S)-3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone;hydrochloride is CN1CCN(C(=O)c2ccc(-c3cnc(N4CCC[C@H](Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2)CC1.Cl.

What is the InChIKey of (4-methylpiperazin-1-yl)-[4-[2-[(3S)-3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone;hydrochloride?

The InChIKey is QVNLVXORRNHHDA-BOXHHOBZSA-N. The full InChI is InChI=1S/C30H34N12O.ClH/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;1H/t21-;/m0./s1.

What are the key properties of (4-methylpiperazin-1-yl)-[4-[2-[(3S)-3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone;hydrochloride?

(4-methylpiperazin-1-yl)-[4-[2-[(3S)-3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone;hydrochloride has a molecular weight of 615.15 g/mol, XLogP of 2.80, 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-[(3S)-3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone;hydrochloride is sourced from PubChem (CID 118364766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).