3,5-dimethoxy-N-[7-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-3-yl]benzamide

C30H32N6O3 — CID 89471576

IUPAC3,5-dimethoxy-N-[7-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-3-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NC2CCC23CCN(c2ccnc(-c4cccc(-n5cccn5)c4)n2)CC3)c1
InChIInChI=1S/C30H32N6O3/c1-38-24-18-22(19-25(20-24)39-2)29(37)33-26-7-9-30(26)10-15-35(16-11-30)27-8-13-31-28(34-27)21-5-3-6-23(17-21)36-14-4-12-32-36/h3-6,8,12-14,17-20,26H,7,9-11,15-16H2,1-2H3,(H,33,37)
InChIKeyVTCONHFFWLVPRP-UHFFFAOYSA-N
MW524.63 g/mol
LogP4.53
Rot. Bonds7

About 3,5-dimethoxy-N-[7-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-3-yl]benzamide

3,5-dimethoxy-N-[7-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-3-yl]benzamide (PubChem CID 89471576) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[7-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-3-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[7-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-3-yl]benzamide
PubChem CID89471576
Molecular FormulaC30H32N6O3
Molecular Weight524.63 g/mol
Exact Mass524.25
IUPAC Name3,5-dimethoxy-N-[7-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-3-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NC2CCC23CCN(c2ccnc(-c4cccc(-n5cccn5)c4)n2)CC3)c1
InChIInChI=1S/C30H32N6O3/c1-38-24-18-22(19-25(20-24)39-2)29(37)33-26-7-9-30(26)10-15-35(16-11-30)27-8-13-31-28(34-27)21-5-3-6-23(17-21)36-14-4-12-32-36/h3-6,8,12-14,17-20,26H,7,9-11,15-16H2,1-2H3,(H,33,37)
InChIKeyVTCONHFFWLVPRP-UHFFFAOYSA-N
XLogP4.53
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[7-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-3-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[7-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-3-yl]benzamide (CID 89471576) is 3,5-dimethoxy-N-[7-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-3-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[7-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-3-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[7-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-3-yl]benzamide is COc1cc(OC)cc(C(=O)NC2CCC23CCN(c2ccnc(-c4cccc(-n5cccn5)c4)n2)CC3)c1.
What is the InChIKey of 3,5-dimethoxy-N-[7-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-3-yl]benzamide?
The InChIKey is VTCONHFFWLVPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-38-24-18-22(19-25(20-24)39-2)29(37)33-26-7-9-30(26)10-15-35(16-11-30)27-8-13-31-28(34-27)21-5-3-6-23(17-21)36-14-4-12-32-36/h3-6,8,12-14,17-20,26H,7,9-11,15-16H2,1-2H3,(H,33,37).
What are the key properties of 3,5-dimethoxy-N-[7-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-3-yl]benzamide?
3,5-dimethoxy-N-[7-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-3-yl]benzamide has a molecular weight of 524.63 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[7-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-3-yl]benzamide is sourced from PubChem (CID 89471576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).