N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C22H26ClN5O3 — CID 122497242

IUPACN-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(NCc3cccc(C#N)c3)c2Cl)C1
InChIInChI=1S/C22H26ClN5O3/c1-14(28-15(2)29)11-30-19-7-18(8-19)12-31-22-20(23)21(26-13-27-22)25-10-17-5-3-4-16(6-17)9-24/h3-6,13-14,18-19H,7-8,10-12H2,1-2H3,(H,28,29)(H,25,26,27)/t14-,18?,19?/m0/s1
InChIKeySHKSXFSFAIOKMM-YCMKEVRSSA-N
MW443.94 g/mol
LogP3.31
Rot. Bonds10

About N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497242) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497242
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC NameN-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(NCc3cccc(C#N)c3)c2Cl)C1
InChIInChI=1S/C22H26ClN5O3/c1-14(28-15(2)29)11-30-19-7-18(8-19)12-31-22-20(23)21(26-13-27-22)25-10-17-5-3-4-16(6-17)9-24/h3-6,13-14,18-19H,7-8,10-12H2,1-2H3,(H,28,29)(H,25,26,27)/t14-,18?,19?/m0/s1
InChIKeySHKSXFSFAIOKMM-YCMKEVRSSA-N
XLogP3.31
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497242) is N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc(NCc3cccc(C#N)c3)c2Cl)C1.
What is the InChIKey of N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is SHKSXFSFAIOKMM-YCMKEVRSSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-14(28-15(2)29)11-30-19-7-18(8-19)12-31-22-20(23)21(26-13-27-22)25-10-17-5-3-4-16(6-17)9-24/h3-6,13-14,18-19H,7-8,10-12H2,1-2H3,(H,28,29)(H,25,26,27)/t14-,18?,19?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 443.94 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methylamino]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).