2-[2-[[4-(6-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C23H24F6N6O4 — CID 154886431

IUPAC2-[2-[[4-(6-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(N2CCN(Cc3cccn3-c3ncccn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N6.2C2HF3O2/c1-16-5-2-7-18(22-16)24-13-11-23(12-14-24)15-17-6-3-10-25(17)19-20-8-4-9-21-19;2*3-2(4,5)1(6)7/h2-10H,11-15H2,1H3;2*(H,6,7)
InChIKeyITQKPEBWHHYJQG-UHFFFAOYSA-N
MW562.47 g/mol
LogP3.56
Rot. Bonds4

About 2-[2-[[4-(6-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)

2-[2-[[4-(6-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154886431) has the molecular formula C23H24F6N6O4 and a molecular weight of 562.47 g/mol. Its IUPAC name is 2-[2-[[4-(6-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-[[4-(6-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154886431
Molecular FormulaC23H24F6N6O4
Molecular Weight562.47 g/mol
Exact Mass562.18
IUPAC Name2-[2-[[4-(6-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(N2CCN(Cc3cccn3-c3ncccn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N6.2C2HF3O2/c1-16-5-2-7-18(22-16)24-13-11-23(12-14-24)15-17-6-3-10-25(17)19-20-8-4-9-21-19;2*3-2(4,5)1(6)7/h2-10H,11-15H2,1H3;2*(H,6,7)
InChIKeyITQKPEBWHHYJQG-UHFFFAOYSA-N
XLogP3.56
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[4-(6-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-6-[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]pyridine
CID 4280984
2,4-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 154885612
4-methoxy-6-[4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazin-1-yl]pyrimidine
CID 50967833
1-(6-methyl-2-pyridinyl)-4-pyridin-2-ylpiperazine
CID 133313241
2,5-dimethyl-3-[4-(1H-pyrazol-5-ylmethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 154892895
1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118746303
1-[(5-chloro-2-pyridinyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine
CID 75498823
1-(6-methyl-2-pyridinyl)-4-(2-phenylethyl)piperazine
CID 133313558
2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-4-pyridin-2-ylpyrimidine
CID 72890172
1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 95811450
2-methyl-9-(6-methyl-2-pyridinyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155842713
(3aR,7aR)-4-[(6-methyl-2-pyridinyl)methyl]-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155825243

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(6-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[2-[[4-(6-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 154886431) is 2-[2-[[4-(6-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[2-[[4-(6-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[2-[[4-(6-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(N2CCN(Cc3cccn3-c3ncccn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[[4-(6-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ITQKPEBWHHYJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6.2C2HF3O2/c1-16-5-2-7-18(22-16)24-13-11-23(12-14-24)15-17-6-3-10-25(17)19-20-8-4-9-21-19;2*3-2(4,5)1(6)7/h2-10H,11-15H2,1H3;2*(H,6,7).
What are the key properties of 2-[2-[[4-(6-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
2-[2-[[4-(6-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 562.47 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(6-methyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrol-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154886431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).