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

C22H37FN6O3 — CID 166771452

IUPAC2-[4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCCN(C[C@@H]1CCC(C)(C)OC1)c1ncnc(NCC2CCN(CC(N)=O)CC2O)c1F
InChIInChI=1S/C22H37FN6O3/c1-4-29(10-15-5-7-22(2,3)32-13-15)21-19(23)20(26-14-27-21)25-9-16-6-8-28(11-17(16)30)12-18(24)31/h14-17,30H,4-13H2,1-3H3,(H2,24,31)(H,25,26,27)/t15-,16?,17?/m0/s1
InChIKeyXXOQYGUMSNLNHL-GTPINHCMSA-N
MW452.58 g/mol
LogP1.23
Rot. Bonds9

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

2-[4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 166771452) has the molecular formula C22H37FN6O3 and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
PubChem CID166771452
Molecular FormulaC22H37FN6O3
Molecular Weight452.58 g/mol
Exact Mass452.29
IUPAC Name2-[4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCCN(C[C@@H]1CCC(C)(C)OC1)c1ncnc(NCC2CCN(CC(N)=O)CC2O)c1F
InChIInChI=1S/C22H37FN6O3/c1-4-29(10-15-5-7-22(2,3)32-13-15)21-19(23)20(26-14-27-21)25-9-16-6-8-28(11-17(16)30)12-18(24)31/h14-17,30H,4-13H2,1-3H3,(H2,24,31)(H,25,26,27)/t15-,16?,17?/m0/s1
InChIKeyXXOQYGUMSNLNHL-GTPINHCMSA-N
XLogP1.23
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 166771452) is 2-[4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is CCN(C[C@@H]1CCC(C)(C)OC1)c1ncnc(NCC2CCN(CC(N)=O)CC2O)c1F.
What is the InChIKey of 2-[4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The InChIKey is XXOQYGUMSNLNHL-GTPINHCMSA-N. The full InChI is InChI=1S/C22H37FN6O3/c1-4-29(10-15-5-7-22(2,3)32-13-15)21-19(23)20(26-14-27-21)25-9-16-6-8-28(11-17(16)30)12-18(24)31/h14-17,30H,4-13H2,1-3H3,(H2,24,31)(H,25,26,27)/t15-,16?,17?/m0/s1.
What are the key properties of 2-[4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
2-[4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 452.58 g/mol, XLogP of 1.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 166771452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).