2-methyl-4-[[1-[(2-methylpyrimidin-4-yl)-piperazin-1-ylmethyl]piperidin-4-yl]-piperazin-1-ylmethyl]pyrimidine;trihydrochloride

C25H42Cl3N9 — CID 70281704

IUPAC2-methyl-4-[[1-[(2-methylpyrimidin-4-yl)-piperazin-1-ylmethyl]piperidin-4-yl]-piperazin-1-ylmethyl]pyrimidine;trihydrochloride
SMILESCc1nccc(C(C2CCN(C(c3ccnc(C)n3)N3CCNCC3)CC2)N2CCNCC2)n1.Cl.Cl.Cl
InChIInChI=1S/C25H39N9.3ClH/c1-19-28-7-3-22(30-19)24(32-15-9-26-10-16-32)21-5-13-33(14-6-21)25(34-17-11-27-12-18-34)23-4-8-29-20(2)31-23;;;/h3-4,7-8,21,24-27H,5-6,9-18H2,1-2H3;3*1H
InChIKeyKCOMBQWNUMAOCN-UHFFFAOYSA-N
MW575.03 g/mol
LogP2.41
Rot. Bonds6

About 2-methyl-4-[[1-[(2-methylpyrimidin-4-yl)-piperazin-1-ylmethyl]piperidin-4-yl]-piperazin-1-ylmethyl]pyrimidine;trihydrochloride

2-methyl-4-[[1-[(2-methylpyrimidin-4-yl)-piperazin-1-ylmethyl]piperidin-4-yl]-piperazin-1-ylmethyl]pyrimidine;trihydrochloride (PubChem CID 70281704) has the molecular formula C25H42Cl3N9 and a molecular weight of 575.03 g/mol. Its IUPAC name is 2-methyl-4-[[1-[(2-methylpyrimidin-4-yl)-piperazin-1-ylmethyl]piperidin-4-yl]-piperazin-1-ylmethyl]pyrimidine;trihydrochloride.

Molecular Properties

Compound Name2-methyl-4-[[1-[(2-methylpyrimidin-4-yl)-piperazin-1-ylmethyl]piperidin-4-yl]-piperazin-1-ylmethyl]pyrimidine;trihydrochloride
PubChem CID70281704
Molecular FormulaC25H42Cl3N9
Molecular Weight575.03 g/mol
Exact Mass573.26
IUPAC Name2-methyl-4-[[1-[(2-methylpyrimidin-4-yl)-piperazin-1-ylmethyl]piperidin-4-yl]-piperazin-1-ylmethyl]pyrimidine;trihydrochloride
SMILESCc1nccc(C(C2CCN(C(c3ccnc(C)n3)N3CCNCC3)CC2)N2CCNCC2)n1.Cl.Cl.Cl
InChIInChI=1S/C25H39N9.3ClH/c1-19-28-7-3-22(30-19)24(32-15-9-26-10-16-32)21-5-13-33(14-6-21)25(34-17-11-27-12-18-34)23-4-8-29-20(2)31-23;;;/h3-4,7-8,21,24-27H,5-6,9-18H2,1-2H3;3*1H
InChIKeyKCOMBQWNUMAOCN-UHFFFAOYSA-N
XLogP2.41
TPSA85.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.03
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[1-[(2-methylpyrimidin-4-yl)-piperazin-1-ylmethyl]piperidin-4-yl]-piperazin-1-ylmethyl]pyrimidine;trihydrochloride?
The IUPAC name of 2-methyl-4-[[1-[(2-methylpyrimidin-4-yl)-piperazin-1-ylmethyl]piperidin-4-yl]-piperazin-1-ylmethyl]pyrimidine;trihydrochloride (CID 70281704) is 2-methyl-4-[[1-[(2-methylpyrimidin-4-yl)-piperazin-1-ylmethyl]piperidin-4-yl]-piperazin-1-ylmethyl]pyrimidine;trihydrochloride.
What is the SMILES notation for 2-methyl-4-[[1-[(2-methylpyrimidin-4-yl)-piperazin-1-ylmethyl]piperidin-4-yl]-piperazin-1-ylmethyl]pyrimidine;trihydrochloride?
The canonical SMILES for 2-methyl-4-[[1-[(2-methylpyrimidin-4-yl)-piperazin-1-ylmethyl]piperidin-4-yl]-piperazin-1-ylmethyl]pyrimidine;trihydrochloride is Cc1nccc(C(C2CCN(C(c3ccnc(C)n3)N3CCNCC3)CC2)N2CCNCC2)n1.Cl.Cl.Cl.
What is the InChIKey of 2-methyl-4-[[1-[(2-methylpyrimidin-4-yl)-piperazin-1-ylmethyl]piperidin-4-yl]-piperazin-1-ylmethyl]pyrimidine;trihydrochloride?
The InChIKey is KCOMBQWNUMAOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N9.3ClH/c1-19-28-7-3-22(30-19)24(32-15-9-26-10-16-32)21-5-13-33(14-6-21)25(34-17-11-27-12-18-34)23-4-8-29-20(2)31-23;;;/h3-4,7-8,21,24-27H,5-6,9-18H2,1-2H3;3*1H.
What are the key properties of 2-methyl-4-[[1-[(2-methylpyrimidin-4-yl)-piperazin-1-ylmethyl]piperidin-4-yl]-piperazin-1-ylmethyl]pyrimidine;trihydrochloride?
2-methyl-4-[[1-[(2-methylpyrimidin-4-yl)-piperazin-1-ylmethyl]piperidin-4-yl]-piperazin-1-ylmethyl]pyrimidine;trihydrochloride has a molecular weight of 575.03 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[1-[(2-methylpyrimidin-4-yl)-piperazin-1-ylmethyl]piperidin-4-yl]-piperazin-1-ylmethyl]pyrimidine;trihydrochloride is sourced from PubChem (CID 70281704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).