2-[(3S,4S)-4-[[[6-[(2,6-dichlorophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

C20H25Cl2FN6O2 — CID 156511700

IUPAC2-[(3S,4S)-4-[[[6-[(2,6-dichlorophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCN(Cc1c(Cl)cccc1Cl)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F
InChIInChI=1S/C20H25Cl2FN6O2/c1-28(8-13-14(21)3-2-4-15(13)22)20-18(23)19(26-11-27-20)25-7-12-5-6-29(9-16(12)30)10-17(24)31/h2-4,11-12,16,30H,5-10H2,1H3,(H2,24,31)(H,25,26,27)/t12-,16+/m0/s1
InChIKeyYEXFITYNSIEUPK-BLLLJJGKSA-N
MW471.36 g/mol
LogP2.14
Rot. Bonds8

About 2-[(3S,4S)-4-[[[6-[(2,6-dichlorophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[(3S,4S)-4-[[[6-[(2,6-dichlorophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156511700) has the molecular formula C20H25Cl2FN6O2 and a molecular weight of 471.36 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[(2,6-dichlorophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-[[[6-[(2,6-dichlorophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
PubChem CID156511700
Molecular FormulaC20H25Cl2FN6O2
Molecular Weight471.36 g/mol
Exact Mass470.14
IUPAC Name2-[(3S,4S)-4-[[[6-[(2,6-dichlorophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCN(Cc1c(Cl)cccc1Cl)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F
InChIInChI=1S/C20H25Cl2FN6O2/c1-28(8-13-14(21)3-2-4-15(13)22)20-18(23)19(26-11-27-20)25-7-12-5-6-29(9-16(12)30)10-17(24)31/h2-4,11-12,16,30H,5-10H2,1H3,(H2,24,31)(H,25,26,27)/t12-,16+/m0/s1
InChIKeyYEXFITYNSIEUPK-BLLLJJGKSA-N
XLogP2.14
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,4S)-4-[[[6-[(2,6-dichlorophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-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 2-[(3S,4S)-4-[[[6-[(2,6-dichlorophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[(3S,4S)-4-[[[6-[(2,6-dichlorophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156511700) is 2-[(3S,4S)-4-[[[6-[(2,6-dichlorophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-4-[[[6-[(2,6-dichlorophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3S,4S)-4-[[[6-[(2,6-dichlorophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is CN(Cc1c(Cl)cccc1Cl)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F.
What is the InChIKey of 2-[(3S,4S)-4-[[[6-[(2,6-dichlorophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The InChIKey is YEXFITYNSIEUPK-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H25Cl2FN6O2/c1-28(8-13-14(21)3-2-4-15(13)22)20-18(23)19(26-11-27-20)25-7-12-5-6-29(9-16(12)30)10-17(24)31/h2-4,11-12,16,30H,5-10H2,1H3,(H2,24,31)(H,25,26,27)/t12-,16+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-[[[6-[(2,6-dichlorophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
2-[(3S,4S)-4-[[[6-[(2,6-dichlorophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 471.36 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-[[[6-[(2,6-dichlorophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156511700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).