N-[5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-fluorophenyl]acetamide

C18H21ClFN5O2 — CID 146193726

IUPACN-[5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-fluorophenyl]acetamide
SMILESCC(=O)Nc1cc([C@@H]2COCCCN2c2cc(C)nc(N)n2)c(Cl)cc1F
InChIInChI=1S/C18H21ClFN5O2/c1-10-6-17(24-18(21)22-10)25-4-3-5-27-9-16(25)12-7-15(23-11(2)26)14(20)8-13(12)19/h6-8,16H,3-5,9H2,1-2H3,(H,23,26)(H2,21,22,24)/t16-/m0/s1
InChIKeyWLAFDUKWOUTKPT-INIZCTEOSA-N
MW393.85 g/mol
LogP3.09
Rot. Bonds3

About N-[5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-fluorophenyl]acetamide

N-[5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-fluorophenyl]acetamide (PubChem CID 146193726) has the molecular formula C18H21ClFN5O2 and a molecular weight of 393.85 g/mol. Its IUPAC name is N-[5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-fluorophenyl]acetamide
PubChem CID146193726
Molecular FormulaC18H21ClFN5O2
Molecular Weight393.85 g/mol
Exact Mass393.14
IUPAC NameN-[5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-fluorophenyl]acetamide
SMILESCC(=O)Nc1cc([C@@H]2COCCCN2c2cc(C)nc(N)n2)c(Cl)cc1F
InChIInChI=1S/C18H21ClFN5O2/c1-10-6-17(24-18(21)22-10)25-4-3-5-27-9-16(25)12-7-15(23-11(2)26)14(20)8-13(12)19/h6-8,16H,3-5,9H2,1-2H3,(H,23,26)(H2,21,22,24)/t16-/m0/s1
InChIKeyWLAFDUKWOUTKPT-INIZCTEOSA-N
XLogP3.09
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-fluorophenyl]acetamide?
The IUPAC name of N-[5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-fluorophenyl]acetamide (CID 146193726) is N-[5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-fluorophenyl]acetamide?
The canonical SMILES for N-[5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-fluorophenyl]acetamide is CC(=O)Nc1cc([C@@H]2COCCCN2c2cc(C)nc(N)n2)c(Cl)cc1F.
What is the InChIKey of N-[5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-fluorophenyl]acetamide?
The InChIKey is WLAFDUKWOUTKPT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21ClFN5O2/c1-10-6-17(24-18(21)22-10)25-4-3-5-27-9-16(25)12-7-15(23-11(2)26)14(20)8-13(12)19/h6-8,16H,3-5,9H2,1-2H3,(H,23,26)(H2,21,22,24)/t16-/m0/s1.
What are the key properties of N-[5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-fluorophenyl]acetamide?
N-[5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-fluorophenyl]acetamide has a molecular weight of 393.85 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-fluorophenyl]acetamide is sourced from PubChem (CID 146193726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).