[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(1-methylimidazol-2-yl)methanone

C22H25ClN6O3 — CID 69263799

IUPAC[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(1-methylimidazol-2-yl)methanone
SMILESCOc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)c2nccn2C)cc1Cl
InChIInChI=1S/C22H25ClN6O3/c1-28-9-7-24-21(28)19(31)16-12-26-22(29-8-3-4-15(29)13-30)27-20(16)25-11-14-5-6-18(32-2)17(23)10-14/h5-7,9-10,12,15,30H,3-4,8,11,13H2,1-2H3,(H,25,26,27)/t15-/m0/s1
InChIKeyBDRSPEXYLARNMD-HNNXBMFYSA-N
MW456.93 g/mol
LogP2.68
Rot. Bonds8

About [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(1-methylimidazol-2-yl)methanone

[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(1-methylimidazol-2-yl)methanone (PubChem CID 69263799) has the molecular formula C22H25ClN6O3 and a molecular weight of 456.93 g/mol. Its IUPAC name is [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(1-methylimidazol-2-yl)methanone
PubChem CID69263799
Molecular FormulaC22H25ClN6O3
Molecular Weight456.93 g/mol
Exact Mass456.17
IUPAC Name[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(1-methylimidazol-2-yl)methanone
SMILESCOc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)c2nccn2C)cc1Cl
InChIInChI=1S/C22H25ClN6O3/c1-28-9-7-24-21(28)19(31)16-12-26-22(29-8-3-4-15(29)13-30)27-20(16)25-11-14-5-6-18(32-2)17(23)10-14/h5-7,9-10,12,15,30H,3-4,8,11,13H2,1-2H3,(H,25,26,27)/t15-/m0/s1
InChIKeyBDRSPEXYLARNMD-HNNXBMFYSA-N
XLogP2.68
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(1-methylimidazol-2-yl)methanone 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 [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(1-methylimidazol-2-yl)methanone (CID 69263799) is [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(1-methylimidazol-2-yl)methanone is COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)c2nccn2C)cc1Cl.
What is the InChIKey of [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is BDRSPEXYLARNMD-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25ClN6O3/c1-28-9-7-24-21(28)19(31)16-12-26-22(29-8-3-4-15(29)13-30)27-20(16)25-11-14-5-6-18(32-2)17(23)10-14/h5-7,9-10,12,15,30H,3-4,8,11,13H2,1-2H3,(H,25,26,27)/t15-/m0/s1.
What are the key properties of [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(1-methylimidazol-2-yl)methanone?
[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 456.93 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 69263799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).