N-[[4-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide

C23H30FN5O2 — CID 92624445

IUPACN-[[4-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide
SMILESCNc1cc(C2CCN(C(=O)CCc3ccc(F)cc3)CC2)nc(CN(C)C(C)=O)n1
InChIInChI=1S/C23H30FN5O2/c1-16(30)28(3)15-22-26-20(14-21(25-2)27-22)18-10-12-29(13-11-18)23(31)9-6-17-4-7-19(24)8-5-17/h4-5,7-8,14,18H,6,9-13,15H2,1-3H3,(H,25,26,27)
InChIKeyDRUJUVIRFVAIMZ-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.97
Rot. Bonds7

About N-[[4-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide

N-[[4-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide (PubChem CID 92624445) has the molecular formula C23H30FN5O2 and a molecular weight of 427.52 g/mol. Its IUPAC name is N-[[4-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[4-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide
PubChem CID92624445
Molecular FormulaC23H30FN5O2
Molecular Weight427.52 g/mol
Exact Mass427.24
IUPAC NameN-[[4-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide
SMILESCNc1cc(C2CCN(C(=O)CCc3ccc(F)cc3)CC2)nc(CN(C)C(C)=O)n1
InChIInChI=1S/C23H30FN5O2/c1-16(30)28(3)15-22-26-20(14-21(25-2)27-22)18-10-12-29(13-11-18)23(31)9-6-17-4-7-19(24)8-5-17/h4-5,7-8,14,18H,6,9-13,15H2,1-3H3,(H,25,26,27)
InChIKeyDRUJUVIRFVAIMZ-UHFFFAOYSA-N
XLogP2.97
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide?
The IUPAC name of N-[[4-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide (CID 92624445) is N-[[4-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[4-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[4-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide is CNc1cc(C2CCN(C(=O)CCc3ccc(F)cc3)CC2)nc(CN(C)C(C)=O)n1.
What is the InChIKey of N-[[4-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide?
The InChIKey is DRUJUVIRFVAIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O2/c1-16(30)28(3)15-22-26-20(14-21(25-2)27-22)18-10-12-29(13-11-18)23(31)9-6-17-4-7-19(24)8-5-17/h4-5,7-8,14,18H,6,9-13,15H2,1-3H3,(H,25,26,27).
What are the key properties of N-[[4-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide?
N-[[4-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide has a molecular weight of 427.52 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 92624445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).