4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[3-(aminomethyl)pyrrolidin-1-yl]propyl]phenyl]pyrimidin-2-one

C26H39N7O2 — CID 155008671

IUPAC4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[3-(aminomethyl)pyrrolidin-1-yl]propyl]phenyl]pyrimidin-2-one
SMILESCC(Cc1ccc(-n2ccc(N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1)N1CCC(CN)C1
InChIInChI=1S/C26H39N7O2/c1-19(32-10-8-21(17-27)18-32)16-20-4-6-22(7-5-20)33-11-9-23(29-25(33)35)30-12-14-31(15-13-30)24(34)26(2,3)28/h4-7,9,11,19,21H,8,10,12-18,27-28H2,1-3H3
InChIKeyOXYUJQBZOGFHBI-UHFFFAOYSA-N
MW481.65 g/mol
LogP0.83
Rot. Bonds7

About 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[3-(aminomethyl)pyrrolidin-1-yl]propyl]phenyl]pyrimidin-2-one

4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[3-(aminomethyl)pyrrolidin-1-yl]propyl]phenyl]pyrimidin-2-one (PubChem CID 155008671) has the molecular formula C26H39N7O2 and a molecular weight of 481.65 g/mol. Its IUPAC name is 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[3-(aminomethyl)pyrrolidin-1-yl]propyl]phenyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[3-(aminomethyl)pyrrolidin-1-yl]propyl]phenyl]pyrimidin-2-one
PubChem CID155008671
Molecular FormulaC26H39N7O2
Molecular Weight481.65 g/mol
Exact Mass481.32
IUPAC Name4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[3-(aminomethyl)pyrrolidin-1-yl]propyl]phenyl]pyrimidin-2-one
SMILESCC(Cc1ccc(-n2ccc(N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1)N1CCC(CN)C1
InChIInChI=1S/C26H39N7O2/c1-19(32-10-8-21(17-27)18-32)16-20-4-6-22(7-5-20)33-11-9-23(29-25(33)35)30-12-14-31(15-13-30)24(34)26(2,3)28/h4-7,9,11,19,21H,8,10,12-18,27-28H2,1-3H3
InChIKeyOXYUJQBZOGFHBI-UHFFFAOYSA-N
XLogP0.83
TPSA113.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.65
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;ethane;formamide
CID 154652510
N-[1-[4-[(2R)-2-[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 167383568
4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[1-(4-aminopiperidin-1-yl)cyclopropyl]methyl]phenyl]pyrimidin-2-one
CID 154651374
4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-one;formamide
CID 154651844
4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[ethyl(methyl)amino]methyl]phenyl]pyrimidin-2-one
CID 155006555
N-[1-[4-[2-(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
CID 154998608
4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[(6-aminospiro[3.3]heptan-2-yl)-(2,2,2-trifluoroethyl)amino]propyl]phenyl]pyrimidin-2-one
CID 155006458
1-[4-[2-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butyl]phenyl]-4-[4-(2-amino-2-sulfanylpropanoyl)piperazin-1-yl]pyrimidin-2-one
CID 154650660
1-[4-[(4-amino-3-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;formamide
CID 154651035
4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-(2,6-diazaspiro[3.3]heptan-2-yl)propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154998868
N-[1-[4-[2-[(4-aminocyclohexyl)amino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154650805
1-[4-[2-(7-amino-2-azaspiro[3.3]heptan-2-yl)ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;formamide
CID 154650211

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[3-(aminomethyl)pyrrolidin-1-yl]propyl]phenyl]pyrimidin-2-one?
The IUPAC name of 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[3-(aminomethyl)pyrrolidin-1-yl]propyl]phenyl]pyrimidin-2-one (CID 155008671) is 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[3-(aminomethyl)pyrrolidin-1-yl]propyl]phenyl]pyrimidin-2-one.
What is the SMILES notation for 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[3-(aminomethyl)pyrrolidin-1-yl]propyl]phenyl]pyrimidin-2-one?
The canonical SMILES for 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[3-(aminomethyl)pyrrolidin-1-yl]propyl]phenyl]pyrimidin-2-one is CC(Cc1ccc(-n2ccc(N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1)N1CCC(CN)C1.
What is the InChIKey of 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[3-(aminomethyl)pyrrolidin-1-yl]propyl]phenyl]pyrimidin-2-one?
The InChIKey is OXYUJQBZOGFHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O2/c1-19(32-10-8-21(17-27)18-32)16-20-4-6-22(7-5-20)33-11-9-23(29-25(33)35)30-12-14-31(15-13-30)24(34)26(2,3)28/h4-7,9,11,19,21H,8,10,12-18,27-28H2,1-3H3.
What are the key properties of 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[3-(aminomethyl)pyrrolidin-1-yl]propyl]phenyl]pyrimidin-2-one?
4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[3-(aminomethyl)pyrrolidin-1-yl]propyl]phenyl]pyrimidin-2-one has a molecular weight of 481.65 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[3-(aminomethyl)pyrrolidin-1-yl]propyl]phenyl]pyrimidin-2-one is sourced from PubChem (CID 155008671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).