3-[4-[2-[4-[[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine

C32H41N5O2 — CID 171612609

IUPAC3-[4-[2-[4-[[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine
SMILESCN1CCC2(CCN(c3nccc(COc4ccc(C(C)(C)c5ccc(OC6CC(N)C6)cc5)cc4)n3)C2)C1
InChIInChI=1S/C32H41N5O2/c1-31(2,24-6-10-28(11-7-24)39-29-18-25(33)19-29)23-4-8-27(9-5-23)38-20-26-12-15-34-30(35-26)37-17-14-32(22-37)13-16-36(3)21-32/h4-12,15,25,29H,13-14,16-22,33H2,1-3H3
InChIKeyQXOMXFPJGDCRGJ-UHFFFAOYSA-N
MW527.71 g/mol
LogP4.78
Rot. Bonds8

About 3-[4-[2-[4-[[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine

3-[4-[2-[4-[[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine (PubChem CID 171612609) has the molecular formula C32H41N5O2 and a molecular weight of 527.71 g/mol. Its IUPAC name is 3-[4-[2-[4-[[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-[2-[4-[[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine
PubChem CID171612609
Molecular FormulaC32H41N5O2
Molecular Weight527.71 g/mol
Exact Mass527.33
IUPAC Name3-[4-[2-[4-[[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine
SMILESCN1CCC2(CCN(c3nccc(COc4ccc(C(C)(C)c5ccc(OC6CC(N)C6)cc5)cc4)n3)C2)C1
InChIInChI=1S/C32H41N5O2/c1-31(2,24-6-10-28(11-7-24)39-29-18-25(33)19-29)23-4-8-27(9-5-23)38-20-26-12-15-34-30(35-26)37-17-14-32(22-37)13-16-36(3)21-32/h4-12,15,25,29H,13-14,16-22,33H2,1-3H3
InChIKeyQXOMXFPJGDCRGJ-UHFFFAOYSA-N
XLogP4.78
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.71
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-[2-[4-[[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine?
The IUPAC name of 3-[4-[2-[4-[[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine (CID 171612609) is 3-[4-[2-[4-[[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine.
What is the SMILES notation for 3-[4-[2-[4-[[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine?
The canonical SMILES for 3-[4-[2-[4-[[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine is CN1CCC2(CCN(c3nccc(COc4ccc(C(C)(C)c5ccc(OC6CC(N)C6)cc5)cc4)n3)C2)C1.
What is the InChIKey of 3-[4-[2-[4-[[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine?
The InChIKey is QXOMXFPJGDCRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O2/c1-31(2,24-6-10-28(11-7-24)39-29-18-25(33)19-29)23-4-8-27(9-5-23)38-20-26-12-15-34-30(35-26)37-17-14-32(22-37)13-16-36(3)21-32/h4-12,15,25,29H,13-14,16-22,33H2,1-3H3.
What are the key properties of 3-[4-[2-[4-[[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine?
3-[4-[2-[4-[[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine has a molecular weight of 527.71 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine is sourced from PubChem (CID 171612609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).