2-[4-[[3-[[4-[2-[2-(2-aminoethyl)-3-butan-2-ylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid

C32H44N8O2 — CID 123939272

IUPAC2-[4-[[3-[[4-[2-[2-(2-aminoethyl)-3-butan-2-ylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid
SMILESCCC(C)C1CCN(c2ncc(-c3ccnc(Nc4cccc(CN5CCN(CC(=O)O)CC5)c4)c3)cn2)C1CCN
InChIInChI=1S/C32H44N8O2/c1-3-23(2)28-9-12-40(29(28)7-10-33)32-35-19-26(20-36-32)25-8-11-34-30(18-25)37-27-6-4-5-24(17-27)21-38-13-15-39(16-14-38)22-31(41)42/h4-6,8,11,17-20,23,28-29H,3,7,9-10,12-16,21-22,33H2,1-2H3,(H,34,37)(H,41,42)
InChIKeyQLCXAFIDULZWAK-UHFFFAOYSA-N
MW572.76 g/mol
LogP4.07
Rot. Bonds12

About 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)-3-butan-2-ylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid

2-[4-[[3-[[4-[2-[2-(2-aminoethyl)-3-butan-2-ylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid (PubChem CID 123939272) has the molecular formula C32H44N8O2 and a molecular weight of 572.76 g/mol. Its IUPAC name is 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)-3-butan-2-ylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[[4-[2-[2-(2-aminoethyl)-3-butan-2-ylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid
PubChem CID123939272
Molecular FormulaC32H44N8O2
Molecular Weight572.76 g/mol
Exact Mass572.36
IUPAC Name2-[4-[[3-[[4-[2-[2-(2-aminoethyl)-3-butan-2-ylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid
SMILESCCC(C)C1CCN(c2ncc(-c3ccnc(Nc4cccc(CN5CCN(CC(=O)O)CC5)c4)c3)cn2)C1CCN
InChIInChI=1S/C32H44N8O2/c1-3-23(2)28-9-12-40(29(28)7-10-33)32-35-19-26(20-36-32)25-8-11-34-30(18-25)37-27-6-4-5-24(17-27)21-38-13-15-39(16-14-38)22-31(41)42/h4-6,8,11,17-20,23,28-29H,3,7,9-10,12-16,21-22,33H2,1-2H3,(H,34,37)(H,41,42)
InChIKeyQLCXAFIDULZWAK-UHFFFAOYSA-N
XLogP4.07
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.76
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)-3-butan-2-ylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid with MolForge

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Related Compounds

6-(((r)-1-Cyclobutylethyl)amino)-8-(4-isopropylpyridin-2-yl)-7-((trans-4-methylcyclohexyl)methyl)-7h-purine-2-carboxylic acid
CID 90325336
2-[4-[4-[[7-[(3,5-Difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid
CID 46227277
2-[[1-[6-[(8-Cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]-methylamino]acetic acid
CID 58300010
2-[[1-[6-[(8-Cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]amino]acetic acid
CID 58300156
6-(((r)-1-Cyclobutylethyl)amino)-7-((trans-4-(fluoromethyl)cyclohexyl)methyl)-8-(4-isopropylpyridin-2-yl)-7h-purine-2-carboxylic acid
CID 90317794
(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide
CID 90052424
(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[3-[2-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]propan-2-yl]but-2-enamide
CID 90053174
6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-(2-pyridin-3-ylpiperidin-1-yl)-7h-purine-2-carboxylic acid
CID 90325252
(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-morpholin-4-yl-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide
CID 117856930
1-[2-Fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]phenyl]urea;2,2,2-trifluoroacetic acid
CID 44536439
5-Benzyl-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 51358927
5-[4-[3-(2-Methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 155569475

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)-3-butan-2-ylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)-3-butan-2-ylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid (CID 123939272) is 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)-3-butan-2-ylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)-3-butan-2-ylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)-3-butan-2-ylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid is CCC(C)C1CCN(c2ncc(-c3ccnc(Nc4cccc(CN5CCN(CC(=O)O)CC5)c4)c3)cn2)C1CCN.
What is the InChIKey of 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)-3-butan-2-ylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is QLCXAFIDULZWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N8O2/c1-3-23(2)28-9-12-40(29(28)7-10-33)32-35-19-26(20-36-32)25-8-11-34-30(18-25)37-27-6-4-5-24(17-27)21-38-13-15-39(16-14-38)22-31(41)42/h4-6,8,11,17-20,23,28-29H,3,7,9-10,12-16,21-22,33H2,1-2H3,(H,34,37)(H,41,42).
What are the key properties of 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)-3-butan-2-ylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[3-[[4-[2-[2-(2-aminoethyl)-3-butan-2-ylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 572.76 g/mol, XLogP of 4.07, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[[4-[2-[2-(2-aminoethyl)-3-butan-2-ylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 123939272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).