N-[4-[[5-fluoro-2-[(3-methoxy-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide

C20H29FN6O3 — CID 165385547

IUPACN-[4-[[5-fluoro-2-[(3-methoxy-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide
SMILESCOc1nn(C(C)C)cc1Nc1ncc(F)c(OCC2CCC(NC(C)=O)CC2)n1
InChIInChI=1S/C20H29FN6O3/c1-12(2)27-10-17(19(26-27)29-4)24-20-22-9-16(21)18(25-20)30-11-14-5-7-15(8-6-14)23-13(3)28/h9-10,12,14-15H,5-8,11H2,1-4H3,(H,23,28)(H,22,24,25)
InChIKeyWPOPYZACIWNTDJ-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.22
Rot. Bonds8

About N-[4-[[5-fluoro-2-[(3-methoxy-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide

N-[4-[[5-fluoro-2-[(3-methoxy-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide (PubChem CID 165385547) has the molecular formula C20H29FN6O3 and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[4-[[5-fluoro-2-[(3-methoxy-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[5-fluoro-2-[(3-methoxy-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide
PubChem CID165385547
Molecular FormulaC20H29FN6O3
Molecular Weight420.49 g/mol
Exact Mass420.23
IUPAC NameN-[4-[[5-fluoro-2-[(3-methoxy-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide
SMILESCOc1nn(C(C)C)cc1Nc1ncc(F)c(OCC2CCC(NC(C)=O)CC2)n1
InChIInChI=1S/C20H29FN6O3/c1-12(2)27-10-17(19(26-27)29-4)24-20-22-9-16(21)18(25-20)30-11-14-5-7-15(8-6-14)23-13(3)28/h9-10,12,14-15H,5-8,11H2,1-4H3,(H,23,28)(H,22,24,25)
InChIKeyWPOPYZACIWNTDJ-UHFFFAOYSA-N
XLogP3.22
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-fluoro-2-[(3-methoxy-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[5-fluoro-2-[(3-methoxy-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide (CID 165385547) is N-[4-[[5-fluoro-2-[(3-methoxy-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[5-fluoro-2-[(3-methoxy-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[5-fluoro-2-[(3-methoxy-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide is COc1nn(C(C)C)cc1Nc1ncc(F)c(OCC2CCC(NC(C)=O)CC2)n1.
What is the InChIKey of N-[4-[[5-fluoro-2-[(3-methoxy-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
The InChIKey is WPOPYZACIWNTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN6O3/c1-12(2)27-10-17(19(26-27)29-4)24-20-22-9-16(21)18(25-20)30-11-14-5-7-15(8-6-14)23-13(3)28/h9-10,12,14-15H,5-8,11H2,1-4H3,(H,23,28)(H,22,24,25).
What are the key properties of N-[4-[[5-fluoro-2-[(3-methoxy-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
N-[4-[[5-fluoro-2-[(3-methoxy-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide has a molecular weight of 420.49 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-fluoro-2-[(3-methoxy-1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide is sourced from PubChem (CID 165385547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).