4-[[4-[4-[4-(3-amino-3-methylbutanoyl)piperazin-1-yl]-2-oxopyrimidin-1-yl]phenyl]methyl]piperazine-1-carboximidamide

C25H37N9O2 — CID 154651833

IUPAC4-[[4-[4-[4-(3-amino-3-methylbutanoyl)piperazin-1-yl]-2-oxopyrimidin-1-yl]phenyl]methyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(Cc2ccc(-n3ccc(N4CCN(C(=O)CC(C)(C)N)CC4)nc3=O)cc2)CC1
InChIInChI=1S/C25H37N9O2/c1-25(2,28)17-22(35)32-15-13-31(14-16-32)21-7-8-34(24(36)29-21)20-5-3-19(4-6-20)18-30-9-11-33(12-10-30)23(26)27/h3-8H,9-18,28H2,1-2H3,(H3,26,27)
InChIKeyKBNFWNSZSHTOEN-UHFFFAOYSA-N
MW495.63 g/mol
LogP0.02
Rot. Bonds6

About 4-[[4-[4-[4-(3-amino-3-methylbutanoyl)piperazin-1-yl]-2-oxopyrimidin-1-yl]phenyl]methyl]piperazine-1-carboximidamide

4-[[4-[4-[4-(3-amino-3-methylbutanoyl)piperazin-1-yl]-2-oxopyrimidin-1-yl]phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 154651833) has the molecular formula C25H37N9O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 4-[[4-[4-[4-(3-amino-3-methylbutanoyl)piperazin-1-yl]-2-oxopyrimidin-1-yl]phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[[4-[4-[4-(3-amino-3-methylbutanoyl)piperazin-1-yl]-2-oxopyrimidin-1-yl]phenyl]methyl]piperazine-1-carboximidamide
PubChem CID154651833
Molecular FormulaC25H37N9O2
Molecular Weight495.63 g/mol
Exact Mass495.31
IUPAC Name4-[[4-[4-[4-(3-amino-3-methylbutanoyl)piperazin-1-yl]-2-oxopyrimidin-1-yl]phenyl]methyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(Cc2ccc(-n3ccc(N4CCN(C(=O)CC(C)(C)N)CC4)nc3=O)cc2)CC1
InChIInChI=1S/C25H37N9O2/c1-25(2,28)17-22(35)32-15-13-31(14-16-32)21-7-8-34(24(36)29-21)20-5-3-19(4-6-20)18-30-9-11-33(12-10-30)23(26)27/h3-8H,9-18,28H2,1-2H3,(H3,26,27)
InChIKeyKBNFWNSZSHTOEN-UHFFFAOYSA-N
XLogP0.02
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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
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-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[ethyl(methyl)amino]methyl]phenyl]pyrimidin-2-one
CID 155006555
4-[(4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 3043164
4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[[1-(4-aminopiperidin-1-yl)cyclopropyl]methyl]phenyl]pyrimidin-2-one
CID 154651374
N-[1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154652621
3-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 64684882
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
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
4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[3-(aminomethyl)pyrrolidin-1-yl]propyl]phenyl]pyrimidin-2-one
CID 155008671
4-[(2S)-2-amino-2,3-dimethylbutanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride
CID 154652341
[1-[4-[[1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 154997811

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[4-(3-amino-3-methylbutanoyl)piperazin-1-yl]-2-oxopyrimidin-1-yl]phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[[4-[4-[4-(3-amino-3-methylbutanoyl)piperazin-1-yl]-2-oxopyrimidin-1-yl]phenyl]methyl]piperazine-1-carboximidamide (CID 154651833) is 4-[[4-[4-[4-(3-amino-3-methylbutanoyl)piperazin-1-yl]-2-oxopyrimidin-1-yl]phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[[4-[4-[4-(3-amino-3-methylbutanoyl)piperazin-1-yl]-2-oxopyrimidin-1-yl]phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[[4-[4-[4-(3-amino-3-methylbutanoyl)piperazin-1-yl]-2-oxopyrimidin-1-yl]phenyl]methyl]piperazine-1-carboximidamide is [H]/N=C(\N)N1CCN(Cc2ccc(-n3ccc(N4CCN(C(=O)CC(C)(C)N)CC4)nc3=O)cc2)CC1.
What is the InChIKey of 4-[[4-[4-[4-(3-amino-3-methylbutanoyl)piperazin-1-yl]-2-oxopyrimidin-1-yl]phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is KBNFWNSZSHTOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N9O2/c1-25(2,28)17-22(35)32-15-13-31(14-16-32)21-7-8-34(24(36)29-21)20-5-3-19(4-6-20)18-30-9-11-33(12-10-30)23(26)27/h3-8H,9-18,28H2,1-2H3,(H3,26,27).
What are the key properties of 4-[[4-[4-[4-(3-amino-3-methylbutanoyl)piperazin-1-yl]-2-oxopyrimidin-1-yl]phenyl]methyl]piperazine-1-carboximidamide?
4-[[4-[4-[4-(3-amino-3-methylbutanoyl)piperazin-1-yl]-2-oxopyrimidin-1-yl]phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 495.63 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[4-(3-amino-3-methylbutanoyl)piperazin-1-yl]-2-oxopyrimidin-1-yl]phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 154651833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).