N-[4-[[2-[(1-cyclopropyl-3-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide

C20H27FN6O2 — CID 165385557

IUPACN-[4-[[2-[(1-cyclopropyl-3-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(COc2nc(Nc3cn(C4CC4)nc3C)ncc2F)CC1
InChIInChI=1S/C20H27FN6O2/c1-12-18(10-27(26-12)16-7-8-16)24-20-22-9-17(21)19(25-20)29-11-14-3-5-15(6-4-14)23-13(2)28/h9-10,14-16H,3-8,11H2,1-2H3,(H,23,28)(H,22,24,25)
InChIKeyIEJQNVOIPATESI-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.27
Rot. Bonds7

About N-[4-[[2-[(1-cyclopropyl-3-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide

N-[4-[[2-[(1-cyclopropyl-3-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide (PubChem CID 165385557) has the molecular formula C20H27FN6O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[4-[[2-[(1-cyclopropyl-3-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[(1-cyclopropyl-3-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide
PubChem CID165385557
Molecular FormulaC20H27FN6O2
Molecular Weight402.47 g/mol
Exact Mass402.22
IUPAC NameN-[4-[[2-[(1-cyclopropyl-3-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(COc2nc(Nc3cn(C4CC4)nc3C)ncc2F)CC1
InChIInChI=1S/C20H27FN6O2/c1-12-18(10-27(26-12)16-7-8-16)24-20-22-9-17(21)19(25-20)29-11-14-3-5-15(6-4-14)23-13(2)28/h9-10,14-16H,3-8,11H2,1-2H3,(H,23,28)(H,22,24,25)
InChIKeyIEJQNVOIPATESI-UHFFFAOYSA-N
XLogP3.27
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(1-cyclopropyl-3-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[2-[(1-cyclopropyl-3-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide (CID 165385557) is N-[4-[[2-[(1-cyclopropyl-3-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[2-[(1-cyclopropyl-3-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[2-[(1-cyclopropyl-3-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide is CC(=O)NC1CCC(COc2nc(Nc3cn(C4CC4)nc3C)ncc2F)CC1.
What is the InChIKey of N-[4-[[2-[(1-cyclopropyl-3-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
The InChIKey is IEJQNVOIPATESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O2/c1-12-18(10-27(26-12)16-7-8-16)24-20-22-9-17(21)19(25-20)29-11-14-3-5-15(6-4-14)23-13(2)28/h9-10,14-16H,3-8,11H2,1-2H3,(H,23,28)(H,22,24,25).
What are the key properties of N-[4-[[2-[(1-cyclopropyl-3-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
N-[4-[[2-[(1-cyclopropyl-3-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide has a molecular weight of 402.47 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(1-cyclopropyl-3-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide is sourced from PubChem (CID 165385557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).