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

C26H29ClF3N7 — CID 58523518

IUPAC5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-amine
SMILESCN1CCN(c2ccc(Nc3cnc4c(n3)N(Cc3cc(C(F)(F)F)ccc3Cl)CCCC4)cn2)CC1
InChIInChI=1S/C26H29ClF3N7/c1-35-10-12-36(13-11-35)24-8-6-20(15-32-24)33-23-16-31-22-4-2-3-9-37(25(22)34-23)17-18-14-19(26(28,29)30)5-7-21(18)27/h5-8,14-16H,2-4,9-13,17H2,1H3,(H,33,34)
InChIKeyUFHKUGLOPVNNHB-UHFFFAOYSA-N
MW532.01 g/mol
LogP5.38
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]azepin-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]azepin-3-amine (PubChem CID 58523518) has the molecular formula C26H29ClF3N7 and a molecular weight of 532.01 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]azepin-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]azepin-3-amine
PubChem CID58523518
Molecular FormulaC26H29ClF3N7
Molecular Weight532.01 g/mol
Exact Mass531.21
IUPAC Name5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-amine
SMILESCN1CCN(c2ccc(Nc3cnc4c(n3)N(Cc3cc(C(F)(F)F)ccc3Cl)CCCC4)cn2)CC1
InChIInChI=1S/C26H29ClF3N7/c1-35-10-12-36(13-11-35)24-8-6-20(15-32-24)33-23-16-31-22-4-2-3-9-37(25(22)34-23)17-18-14-19(26(28,29)30)5-7-21(18)27/h5-8,14-16H,2-4,9-13,17H2,1H3,(H,33,34)
InChIKeyUFHKUGLOPVNNHB-UHFFFAOYSA-N
XLogP5.38
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.01
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768862
N-{6-[3-(Piperazin-1-Yl)phenyl]pyridin-2-Yl}-4-(Trifluoromethyl)pyridin-2-Amine
CID 56947354
Pyrazine-Pyridine Biheteroaryl 20
CID 5330362
Pyrazine-Pyridine Biheteroaryl 24
CID 5330363
Pyrazine-Pyridine Biheteroaryl 40
CID 5330369
Pyrazine-Pyridine Biheteroaryl 50
CID 5330378
Pyrazine-Pyridine Biheteroaryl 53
CID 5330381
Pyrazine-Pyridine Biheteroaryl 55
CID 5330383
Pyrazine-Pyridine Biheteroaryl 41
CID 5330389
Pyrazine-Pyridine Biheteroaryl 56
CID 5330390
1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-7-(2-piperazin-1-ylpyridin-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazine
CID 46871653
4-(2-(4-(2-Aminoethyl)Piperazin-1-Yl)Pyridin-4-Yl)-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine
CID 656967

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]azepin-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]azepin-3-amine (CID 58523518) is 5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-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]azepin-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]azepin-3-amine is CN1CCN(c2ccc(Nc3cnc4c(n3)N(Cc3cc(C(F)(F)F)ccc3Cl)CCCC4)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]azepin-3-amine?
The InChIKey is UFHKUGLOPVNNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N7/c1-35-10-12-36(13-11-35)24-8-6-20(15-32-24)33-23-16-31-22-4-2-3-9-37(25(22)34-23)17-18-14-19(26(28,29)30)5-7-21(18)27/h5-8,14-16H,2-4,9-13,17H2,1H3,(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]azepin-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]azepin-3-amine has a molecular weight of 532.01 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]azepin-3-amine is sourced from PubChem (CID 58523518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).