[1-[2-[4-[acetyl(methyl)amino]anilino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid

C20H25FN6O3 — CID 68994446

IUPAC[1-[2-[4-[acetyl(methyl)amino]anilino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid
SMILESCC(=O)N(C)c1ccc(Nc2ncc(F)c(N3CCC(CNC(=O)O)CC3)n2)cc1
InChIInChI=1S/C20H25FN6O3/c1-13(28)26(2)16-5-3-15(4-6-16)24-19-22-12-17(21)18(25-19)27-9-7-14(8-10-27)11-23-20(29)30/h3-6,12,14,23H,7-11H2,1-2H3,(H,29,30)(H,22,24,25)
InChIKeyKVNFUPHKALGUNT-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.83
Rot. Bonds6

About [1-[2-[4-[acetyl(methyl)amino]anilino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid

[1-[2-[4-[acetyl(methyl)amino]anilino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid (PubChem CID 68994446) has the molecular formula C20H25FN6O3 and a molecular weight of 416.46 g/mol. Its IUPAC name is [1-[2-[4-[acetyl(methyl)amino]anilino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[2-[4-[acetyl(methyl)amino]anilino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid
PubChem CID68994446
Molecular FormulaC20H25FN6O3
Molecular Weight416.46 g/mol
Exact Mass416.20
IUPAC Name[1-[2-[4-[acetyl(methyl)amino]anilino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid
SMILESCC(=O)N(C)c1ccc(Nc2ncc(F)c(N3CCC(CNC(=O)O)CC3)n2)cc1
InChIInChI=1S/C20H25FN6O3/c1-13(28)26(2)16-5-3-15(4-6-16)24-19-22-12-17(21)18(25-19)27-9-7-14(8-10-27)11-23-20(29)30/h3-6,12,14,23H,7-11H2,1-2H3,(H,29,30)(H,22,24,25)
InChIKeyKVNFUPHKALGUNT-UHFFFAOYSA-N
XLogP2.83
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-[acetyl(methyl)amino]anilino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-[2-[4-[acetyl(methyl)amino]anilino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid (CID 68994446) is [1-[2-[4-[acetyl(methyl)amino]anilino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-[2-[4-[acetyl(methyl)amino]anilino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-[2-[4-[acetyl(methyl)amino]anilino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid is CC(=O)N(C)c1ccc(Nc2ncc(F)c(N3CCC(CNC(=O)O)CC3)n2)cc1.
What is the InChIKey of [1-[2-[4-[acetyl(methyl)amino]anilino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid?
The InChIKey is KVNFUPHKALGUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O3/c1-13(28)26(2)16-5-3-15(4-6-16)24-19-22-12-17(21)18(25-19)27-9-7-14(8-10-27)11-23-20(29)30/h3-6,12,14,23H,7-11H2,1-2H3,(H,29,30)(H,22,24,25).
What are the key properties of [1-[2-[4-[acetyl(methyl)amino]anilino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid?
[1-[2-[4-[acetyl(methyl)amino]anilino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid has a molecular weight of 416.46 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-[acetyl(methyl)amino]anilino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 68994446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).