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

C12H17F2N5O2 — CID 156511767

IUPAC2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESNC(=O)CN1CC[C@@H](CNc2ncnc(F)c2F)[C@H](O)C1
InChIInChI=1S/C12H17F2N5O2/c13-10-11(14)17-6-18-12(10)16-3-7-1-2-19(4-8(7)20)5-9(15)21/h6-8,20H,1-5H2,(H2,15,21)(H,16,17,18)/t7-,8+/m0/s1
InChIKeyYGQZBXBZGIEXNO-JGVFFNPUSA-N
MW301.30 g/mol
LogP-0.67
Rot. Bonds5

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

2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156511767) has the molecular formula C12H17F2N5O2 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
PubChem CID156511767
Molecular FormulaC12H17F2N5O2
Molecular Weight301.30 g/mol
Exact Mass301.14
IUPAC Name2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESNC(=O)CN1CC[C@@H](CNc2ncnc(F)c2F)[C@H](O)C1
InChIInChI=1S/C12H17F2N5O2/c13-10-11(14)17-6-18-12(10)16-3-7-1-2-19(4-8(7)20)5-9(15)21/h6-8,20H,1-5H2,(H2,15,21)(H,16,17,18)/t7-,8+/m0/s1
InChIKeyYGQZBXBZGIEXNO-JGVFFNPUSA-N
XLogP-0.67
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide with MolForge

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Related Compounds

US11613532, Example A6-1-1-2
CID 156872283
US11613532, Example AD-6-1
CID 156872302
US11613532, Example A6-6-1
CID 164713036
US11613532, Example A6-7-1
CID 164713037
US11613532, Example A6-2-1
CID 164713039
US11613532, Example A6-5
CID 164713043
US11613532, Example A6-4-1
CID 164713050
US11613532, Example A6-3-1
CID 164713053
(3R,4R)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylic acid
CID 156496962
(3R,4R)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]piperidin-3-ol
CID 156497023
2-[(3R,4R)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156497024
4-[[(5,6-Difluoropyrimidin-4-yl)amino]methyl]piperidin-3-ol
CID 156497026

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156511767) is 2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is NC(=O)CN1CC[C@@H](CNc2ncnc(F)c2F)[C@H](O)C1.
What is the InChIKey of 2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The InChIKey is YGQZBXBZGIEXNO-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H17F2N5O2/c13-10-11(14)17-6-18-12(10)16-3-7-1-2-19(4-8(7)20)5-9(15)21/h6-8,20H,1-5H2,(H2,15,21)(H,16,17,18)/t7-,8+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 301.30 g/mol, XLogP of -0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156511767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).