[5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxyphenyl]-pyrrolidin-1-ylmethanone

C17H19Cl2N5O2 — CID 54754587

IUPAC[5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxyphenyl]-pyrrolidin-1-ylmethanone
SMILESCNc1nc(Nc2cc(OC)c(C(=O)N3CCCC3)cc2Cl)ncc1Cl
InChIInChI=1S/C17H19Cl2N5O2/c1-20-15-12(19)9-21-17(23-15)22-13-8-14(26-2)10(7-11(13)18)16(25)24-5-3-4-6-24/h7-9H,3-6H2,1-2H3,(H2,20,21,22,23)
InChIKeyOGHYSYIUTCFKEG-UHFFFAOYSA-N
MW396.28 g/mol
LogP3.81
Rot. Bonds5

About [5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxyphenyl]-pyrrolidin-1-ylmethanone

[5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxyphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 54754587) has the molecular formula C17H19Cl2N5O2 and a molecular weight of 396.28 g/mol. Its IUPAC name is [5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxyphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxyphenyl]-pyrrolidin-1-ylmethanone
PubChem CID54754587
Molecular FormulaC17H19Cl2N5O2
Molecular Weight396.28 g/mol
Exact Mass395.09
IUPAC Name[5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxyphenyl]-pyrrolidin-1-ylmethanone
SMILESCNc1nc(Nc2cc(OC)c(C(=O)N3CCCC3)cc2Cl)ncc1Cl
InChIInChI=1S/C17H19Cl2N5O2/c1-20-15-12(19)9-21-17(23-15)22-13-8-14(26-2)10(7-11(13)18)16(25)24-5-3-4-6-24/h7-9H,3-6H2,1-2H3,(H2,20,21,22,23)
InChIKeyOGHYSYIUTCFKEG-UHFFFAOYSA-N
XLogP3.81
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxyphenyl]-pyrrolidin-1-ylmethanone 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 [5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxyphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxyphenyl]-pyrrolidin-1-ylmethanone (CID 54754587) is [5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxyphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxyphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxyphenyl]-pyrrolidin-1-ylmethanone is CNc1nc(Nc2cc(OC)c(C(=O)N3CCCC3)cc2Cl)ncc1Cl.
What is the InChIKey of [5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxyphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is OGHYSYIUTCFKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N5O2/c1-20-15-12(19)9-21-17(23-15)22-13-8-14(26-2)10(7-11(13)18)16(25)24-5-3-4-6-24/h7-9H,3-6H2,1-2H3,(H2,20,21,22,23).
What are the key properties of [5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxyphenyl]-pyrrolidin-1-ylmethanone?
[5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxyphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 396.28 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxyphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 54754587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).