3-chloro-5-[2-[4-[[2-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

C28H30ClN5O — CID 163378431

IUPAC3-chloro-5-[2-[4-[[2-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2ccnc(N3CC4(CCNCC4)C3)n2)cc1)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C28H30ClN5O/c1-27(2,22-13-20(16-30)14-23(29)15-22)21-3-5-25(6-4-21)35-17-24-7-10-32-26(33-24)34-18-28(19-34)8-11-31-12-9-28/h3-7,10,13-15,31H,8-9,11-12,17-19H2,1-2H3
InChIKeyKGACZQHCZXGJLZ-UHFFFAOYSA-N
MW488.04 g/mol
LogP5.10
Rot. Bonds6

About 3-chloro-5-[2-[4-[[2-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-5-[2-[4-[[2-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 163378431) has the molecular formula C28H30ClN5O and a molecular weight of 488.04 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[2-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-[4-[[2-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID163378431
Molecular FormulaC28H30ClN5O
Molecular Weight488.04 g/mol
Exact Mass487.21
IUPAC Name3-chloro-5-[2-[4-[[2-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2ccnc(N3CC4(CCNCC4)C3)n2)cc1)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C28H30ClN5O/c1-27(2,22-13-20(16-30)14-23(29)15-22)21-3-5-25(6-4-21)35-17-24-7-10-32-26(33-24)34-18-28(19-34)8-11-31-12-9-28/h3-7,10,13-15,31H,8-9,11-12,17-19H2,1-2H3
InChIKeyKGACZQHCZXGJLZ-UHFFFAOYSA-N
XLogP5.10
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.04
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[4-[[2-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-5-[2-[4-[[2-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 163378431) is 3-chloro-5-[2-[4-[[2-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2-[4-[[2-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-5-[2-[4-[[2-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2ccnc(N3CC4(CCNCC4)C3)n2)cc1)c1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[2-[4-[[2-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is KGACZQHCZXGJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O/c1-27(2,22-13-20(16-30)14-23(29)15-22)21-3-5-25(6-4-21)35-17-24-7-10-32-26(33-24)34-18-28(19-34)8-11-31-12-9-28/h3-7,10,13-15,31H,8-9,11-12,17-19H2,1-2H3.
What are the key properties of 3-chloro-5-[2-[4-[[2-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-5-[2-[4-[[2-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 488.04 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-[4-[[2-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 163378431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).