N-[1-[4-[(4-amino-3-fluoropiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylcyclopropen-1-yl)piperazine-1-carboxamide

C25H33FN8O2 — CID 154652648

IUPACN-[1-[4-[(4-amino-3-fluoropiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylcyclopropen-1-yl)piperazine-1-carboxamide
SMILESCC1(N)C=C1N1CCN(C(=O)Nc2ccn(-c3ccc(CN4CCC(N)C(F)C4)cc3)c(=O)n2)CC1
InChIInChI=1S/C25H33FN8O2/c1-25(28)14-21(25)32-10-12-33(13-11-32)23(35)29-22-7-9-34(24(36)30-22)18-4-2-17(3-5-18)15-31-8-6-20(27)19(26)16-31/h2-5,7,9,14,19-20H,6,8,10-13,15-16,27-28H2,1H3,(H,29,30,35,36)
InChIKeySNZFDJYSUFPELH-UHFFFAOYSA-N
MW496.59 g/mol
LogP0.87
Rot. Bonds5

About N-[1-[4-[(4-amino-3-fluoropiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylcyclopropen-1-yl)piperazine-1-carboxamide

N-[1-[4-[(4-amino-3-fluoropiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylcyclopropen-1-yl)piperazine-1-carboxamide (PubChem CID 154652648) has the molecular formula C25H33FN8O2 and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[1-[4-[(4-amino-3-fluoropiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylcyclopropen-1-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[(4-amino-3-fluoropiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylcyclopropen-1-yl)piperazine-1-carboxamide
PubChem CID154652648
Molecular FormulaC25H33FN8O2
Molecular Weight496.59 g/mol
Exact Mass496.27
IUPAC NameN-[1-[4-[(4-amino-3-fluoropiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylcyclopropen-1-yl)piperazine-1-carboxamide
SMILESCC1(N)C=C1N1CCN(C(=O)Nc2ccn(-c3ccc(CN4CCC(N)C(F)C4)cc3)c(=O)n2)CC1
InChIInChI=1S/C25H33FN8O2/c1-25(28)14-21(25)32-10-12-33(13-11-32)23(35)29-22-7-9-34(24(36)30-22)18-4-2-17(3-5-18)15-31-8-6-20(27)19(26)16-31/h2-5,7,9,14,19-20H,6,8,10-13,15-16,27-28H2,1H3,(H,29,30,35,36)
InChIKeySNZFDJYSUFPELH-UHFFFAOYSA-N
XLogP0.87
TPSA125.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[4-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154652016
N-[1-[4-[[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651580
N-[1-[4-[[(3R,4R)-4-amino-3-methylpiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154652413
3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride
CID 154997529
N-[1-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651648
N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-aminopropan-2-yl)piperidine-1-carboxamide
CID 154652414
(3R)-3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperidine-1-carboxamide;hydrochloride
CID 154651532
(3R)-3-(aminomethyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride
CID 154652637
N-[1-[4-[[(1R,6R,7S)-7-amino-3-azabicyclo[4.1.0]heptan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
CID 162516543
(3aS,6aR)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
CID 154651626
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
N-[1-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 155006466

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(4-amino-3-fluoropiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylcyclopropen-1-yl)piperazine-1-carboxamide?
The IUPAC name of N-[1-[4-[(4-amino-3-fluoropiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylcyclopropen-1-yl)piperazine-1-carboxamide (CID 154652648) is N-[1-[4-[(4-amino-3-fluoropiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylcyclopropen-1-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[1-[4-[(4-amino-3-fluoropiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylcyclopropen-1-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[1-[4-[(4-amino-3-fluoropiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylcyclopropen-1-yl)piperazine-1-carboxamide is CC1(N)C=C1N1CCN(C(=O)Nc2ccn(-c3ccc(CN4CCC(N)C(F)C4)cc3)c(=O)n2)CC1.
What is the InChIKey of N-[1-[4-[(4-amino-3-fluoropiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylcyclopropen-1-yl)piperazine-1-carboxamide?
The InChIKey is SNZFDJYSUFPELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN8O2/c1-25(28)14-21(25)32-10-12-33(13-11-32)23(35)29-22-7-9-34(24(36)30-22)18-4-2-17(3-5-18)15-31-8-6-20(27)19(26)16-31/h2-5,7,9,14,19-20H,6,8,10-13,15-16,27-28H2,1H3,(H,29,30,35,36).
What are the key properties of N-[1-[4-[(4-amino-3-fluoropiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylcyclopropen-1-yl)piperazine-1-carboxamide?
N-[1-[4-[(4-amino-3-fluoropiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylcyclopropen-1-yl)piperazine-1-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(4-amino-3-fluoropiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylcyclopropen-1-yl)piperazine-1-carboxamide is sourced from PubChem (CID 154652648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).