[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone

C20H25FN6O2 — CID 139580400

IUPAC[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
SMILESCCOCC1(F)CCN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)CC1
InChIInChI=1S/C20H25FN6O2/c1-2-29-13-19(21)5-7-27(8-6-19)17(28)15-9-24-18(25-10-15)26-20(3-4-20)16-11-22-14-23-12-16/h9-12,14H,2-8,13H2,1H3,(H,24,25,26)
InChIKeyKIDQVJGXFOLALI-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.35
Rot. Bonds7

About [4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone

[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone (PubChem CID 139580400) has the molecular formula C20H25FN6O2 and a molecular weight of 400.46 g/mol. Its IUPAC name is [4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
PubChem CID139580400
Molecular FormulaC20H25FN6O2
Molecular Weight400.46 g/mol
Exact Mass400.20
IUPAC Name[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
SMILESCCOCC1(F)CCN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)CC1
InChIInChI=1S/C20H25FN6O2/c1-2-29-13-19(21)5-7-27(8-6-19)17(28)15-9-24-18(25-10-15)26-20(3-4-20)16-11-22-14-23-12-16/h9-12,14H,2-8,13H2,1H3,(H,24,25,26)
InChIKeyKIDQVJGXFOLALI-UHFFFAOYSA-N
XLogP2.35
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone with MolForge

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Related Compounds

(3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile
CID 139580363
US10906888, Example 143
CID 134177775
US10906888, Example 149
CID 139580322
US10906888, Example 188
CID 141746010
US10906888, Example 173
CID 141746027
US10906888, Example 195
CID 134177541
US10906888, Example 150
CID 139580307
[(3R)-3-methylsulfonylpiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
CID 139580343
US10906888, Example 190
CID 139580393
US10906888, Example 198
CID 141746035
US10906888, Example 86
CID 141746014
US10906888, Example 98
CID 139580301

Frequently Asked Questions

What is the IUPAC name of [4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The IUPAC name of [4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone (CID 139580400) is [4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The canonical SMILES for [4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone is CCOCC1(F)CCN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)CC1.
What is the InChIKey of [4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The InChIKey is KIDQVJGXFOLALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O2/c1-2-29-13-19(21)5-7-27(8-6-19)17(28)15-9-24-18(25-10-15)26-20(3-4-20)16-11-22-14-23-12-16/h9-12,14H,2-8,13H2,1H3,(H,24,25,26).
What are the key properties of [4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone has a molecular weight of 400.46 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 139580400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).