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

C21H26FN7O2 — CID 156511772

IUPAC2-[(3S,4S)-4-[[[6-[(4-cyanophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCN(Cc1ccc(C#N)cc1)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F
InChIInChI=1S/C21H26FN7O2/c1-28(10-15-4-2-14(8-23)3-5-15)21-19(22)20(26-13-27-21)25-9-16-6-7-29(11-17(16)30)12-18(24)31/h2-5,13,16-17,30H,6-7,9-12H2,1H3,(H2,24,31)(H,25,26,27)/t16-,17+/m0/s1
InChIKeyBMUQSXDMCNAYOK-DLBZAZTESA-N
MW427.48 g/mol
LogP0.70
Rot. Bonds8

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

2-[(3S,4S)-4-[[[6-[(4-cyanophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156511772) has the molecular formula C21H26FN7O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[(4-cyanophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-[[[6-[(4-cyanophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
PubChem CID156511772
Molecular FormulaC21H26FN7O2
Molecular Weight427.48 g/mol
Exact Mass427.21
IUPAC Name2-[(3S,4S)-4-[[[6-[(4-cyanophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCN(Cc1ccc(C#N)cc1)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F
InChIInChI=1S/C21H26FN7O2/c1-28(10-15-4-2-14(8-23)3-5-15)21-19(22)20(26-13-27-21)25-9-16-6-7-29(11-17(16)30)12-18(24)31/h2-5,13,16-17,30H,6-7,9-12H2,1H3,(H2,24,31)(H,25,26,27)/t16-,17+/m0/s1
InChIKeyBMUQSXDMCNAYOK-DLBZAZTESA-N
XLogP0.70
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[[[6-[(4-cyanophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[(3S,4S)-4-[[[6-[(4-cyanophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156511772) is 2-[(3S,4S)-4-[[[6-[(4-cyanophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-4-[[[6-[(4-cyanophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3S,4S)-4-[[[6-[(4-cyanophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is CN(Cc1ccc(C#N)cc1)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F.
What is the InChIKey of 2-[(3S,4S)-4-[[[6-[(4-cyanophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The InChIKey is BMUQSXDMCNAYOK-DLBZAZTESA-N. The full InChI is InChI=1S/C21H26FN7O2/c1-28(10-15-4-2-14(8-23)3-5-15)21-19(22)20(26-13-27-21)25-9-16-6-7-29(11-17(16)30)12-18(24)31/h2-5,13,16-17,30H,6-7,9-12H2,1H3,(H2,24,31)(H,25,26,27)/t16-,17+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-[[[6-[(4-cyanophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
2-[(3S,4S)-4-[[[6-[(4-cyanophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 427.48 g/mol, XLogP of 0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-[[[6-[(4-cyanophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156511772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).