5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-amine

C25H28ClF3N8 — CID 46206285

IUPAC5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-amine
SMILESCN1CCN(c2ccc(Nc3cnc4c(n3)N(Cc3cc(C(F)(F)F)ccc3Cl)CCCN4)cn2)CC1
InChIInChI=1S/C25H28ClF3N8/c1-35-9-11-36(12-10-35)22-6-4-19(14-31-22)33-21-15-32-23-24(34-21)37(8-2-7-30-23)16-17-13-18(25(27,28)29)3-5-20(17)26/h3-6,13-15H,2,7-12,16H2,1H3,(H,30,32)(H,33,34)
InChIKeyANTWIFDMBLPVEK-UHFFFAOYSA-N
MW533.00 g/mol
LogP4.86
Rot. Bonds5

About 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-amine

5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-amine (PubChem CID 46206285) has the molecular formula C25H28ClF3N8 and a molecular weight of 533.00 g/mol. Its IUPAC name is 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-amine.

Molecular Properties

Compound Name5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-amine
PubChem CID46206285
Molecular FormulaC25H28ClF3N8
Molecular Weight533.00 g/mol
Exact Mass532.21
IUPAC Name5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-amine
SMILESCN1CCN(c2ccc(Nc3cnc4c(n3)N(Cc3cc(C(F)(F)F)ccc3Cl)CCCN4)cn2)CC1
InChIInChI=1S/C25H28ClF3N8/c1-35-9-11-36(12-10-35)22-6-4-19(14-31-22)33-21-15-32-23-24(34-21)37(8-2-7-30-23)16-17-13-18(25(27,28)29)3-5-20(17)26/h3-6,13-15H,2,7-12,16H2,1H3,(H,30,32)(H,33,34)
InChIKeyANTWIFDMBLPVEK-UHFFFAOYSA-N
XLogP4.86
TPSA72.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.00
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-amine?
The IUPAC name of 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-amine (CID 46206285) is 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-amine.
What is the SMILES notation for 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-amine?
The canonical SMILES for 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-amine is CN1CCN(c2ccc(Nc3cnc4c(n3)N(Cc3cc(C(F)(F)F)ccc3Cl)CCCN4)cn2)CC1.
What is the InChIKey of 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-amine?
The InChIKey is ANTWIFDMBLPVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N8/c1-35-9-11-36(12-10-35)22-6-4-19(14-31-22)33-21-15-32-23-24(34-21)37(8-2-7-30-23)16-17-13-18(25(27,28)29)3-5-20(17)26/h3-6,13-15H,2,7-12,16H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-amine?
5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-amine has a molecular weight of 533.00 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-amine is sourced from PubChem (CID 46206285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).