(3,3-difluorocyclobutyl)-[4-[(2-pentan-3-yloxypyrimidin-4-yl)amino]piperidin-1-yl]methanone

C19H28F2N4O2 — CID 175413558

IUPAC(3,3-difluorocyclobutyl)-[4-[(2-pentan-3-yloxypyrimidin-4-yl)amino]piperidin-1-yl]methanone
SMILESCCC(CC)Oc1nccc(NC2CCN(C(=O)C3CC(F)(F)C3)CC2)n1
InChIInChI=1S/C19H28F2N4O2/c1-3-15(4-2)27-18-22-8-5-16(24-18)23-14-6-9-25(10-7-14)17(26)13-11-19(20,21)12-13/h5,8,13-15H,3-4,6-7,9-12H2,1-2H3,(H,22,23,24)
InChIKeyMTXCDKRPGYGSNI-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.49
Rot. Bonds7

About (3,3-difluorocyclobutyl)-[4-[(2-pentan-3-yloxypyrimidin-4-yl)amino]piperidin-1-yl]methanone

(3,3-difluorocyclobutyl)-[4-[(2-pentan-3-yloxypyrimidin-4-yl)amino]piperidin-1-yl]methanone (PubChem CID 175413558) has the molecular formula C19H28F2N4O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[4-[(2-pentan-3-yloxypyrimidin-4-yl)amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[4-[(2-pentan-3-yloxypyrimidin-4-yl)amino]piperidin-1-yl]methanone
PubChem CID175413558
Molecular FormulaC19H28F2N4O2
Molecular Weight382.46 g/mol
Exact Mass382.22
IUPAC Name(3,3-difluorocyclobutyl)-[4-[(2-pentan-3-yloxypyrimidin-4-yl)amino]piperidin-1-yl]methanone
SMILESCCC(CC)Oc1nccc(NC2CCN(C(=O)C3CC(F)(F)C3)CC2)n1
InChIInChI=1S/C19H28F2N4O2/c1-3-15(4-2)27-18-22-8-5-16(24-18)23-14-6-9-25(10-7-14)17(26)13-11-19(20,21)12-13/h5,8,13-15H,3-4,6-7,9-12H2,1-2H3,(H,22,23,24)
InChIKeyMTXCDKRPGYGSNI-UHFFFAOYSA-N
XLogP3.49
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[4-[(2-pentan-3-yloxypyrimidin-4-yl)amino]piperidin-1-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[4-[(2-pentan-3-yloxypyrimidin-4-yl)amino]piperidin-1-yl]methanone (CID 175413558) is (3,3-difluorocyclobutyl)-[4-[(2-pentan-3-yloxypyrimidin-4-yl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[4-[(2-pentan-3-yloxypyrimidin-4-yl)amino]piperidin-1-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[4-[(2-pentan-3-yloxypyrimidin-4-yl)amino]piperidin-1-yl]methanone is CCC(CC)Oc1nccc(NC2CCN(C(=O)C3CC(F)(F)C3)CC2)n1.
What is the InChIKey of (3,3-difluorocyclobutyl)-[4-[(2-pentan-3-yloxypyrimidin-4-yl)amino]piperidin-1-yl]methanone?
The InChIKey is MTXCDKRPGYGSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N4O2/c1-3-15(4-2)27-18-22-8-5-16(24-18)23-14-6-9-25(10-7-14)17(26)13-11-19(20,21)12-13/h5,8,13-15H,3-4,6-7,9-12H2,1-2H3,(H,22,23,24).
What are the key properties of (3,3-difluorocyclobutyl)-[4-[(2-pentan-3-yloxypyrimidin-4-yl)amino]piperidin-1-yl]methanone?
(3,3-difluorocyclobutyl)-[4-[(2-pentan-3-yloxypyrimidin-4-yl)amino]piperidin-1-yl]methanone has a molecular weight of 382.46 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[4-[(2-pentan-3-yloxypyrimidin-4-yl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 175413558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).