4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-(3-ethyl-4-fluorophenyl)piperazine-1-carboxamide

C23H26FN7O2 — CID 11744531

IUPAC4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-(3-ethyl-4-fluorophenyl)piperazine-1-carboxamide
SMILESCCc1cc(NC(=O)N2CCN(c3ncccc3OCc3ccnc(N)n3)CC2)ccc1F
InChIInChI=1S/C23H26FN7O2/c1-2-16-14-17(5-6-19(16)24)29-23(32)31-12-10-30(11-13-31)21-20(4-3-8-26-21)33-15-18-7-9-27-22(25)28-18/h3-9,14H,2,10-13,15H2,1H3,(H,29,32)(H2,25,27,28)
InChIKeyXWOUPSBSRUKUAK-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.09
Rot. Bonds6

About 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-(3-ethyl-4-fluorophenyl)piperazine-1-carboxamide

4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-(3-ethyl-4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 11744531) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-(3-ethyl-4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-(3-ethyl-4-fluorophenyl)piperazine-1-carboxamide
PubChem CID11744531
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC Name4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-(3-ethyl-4-fluorophenyl)piperazine-1-carboxamide
SMILESCCc1cc(NC(=O)N2CCN(c3ncccc3OCc3ccnc(N)n3)CC2)ccc1F
InChIInChI=1S/C23H26FN7O2/c1-2-16-14-17(5-6-19(16)24)29-23(32)31-12-10-30(11-13-31)21-20(4-3-8-26-21)33-15-18-7-9-27-22(25)28-18/h3-9,14H,2,10-13,15H2,1H3,(H,29,32)(H2,25,27,28)
InChIKeyXWOUPSBSRUKUAK-UHFFFAOYSA-N
XLogP3.09
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-(3-ethyl-4-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-(3-ethyl-4-fluorophenyl)piperazine-1-carboxamide (CID 11744531) is 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-(3-ethyl-4-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-(3-ethyl-4-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-(3-ethyl-4-fluorophenyl)piperazine-1-carboxamide is CCc1cc(NC(=O)N2CCN(c3ncccc3OCc3ccnc(N)n3)CC2)ccc1F.
What is the InChIKey of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-(3-ethyl-4-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is XWOUPSBSRUKUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-2-16-14-17(5-6-19(16)24)29-23(32)31-12-10-30(11-13-31)21-20(4-3-8-26-21)33-15-18-7-9-27-22(25)28-18/h3-9,14H,2,10-13,15H2,1H3,(H,29,32)(H2,25,27,28).
What are the key properties of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-(3-ethyl-4-fluorophenyl)piperazine-1-carboxamide?
4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-(3-ethyl-4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 451.51 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-(3-ethyl-4-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 11744531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).