2-[6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide

C23H30BN5O4 — CID 153496207

IUPAC2-[6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
SMILESCC1(C)OB(c2cnc(NC3CC4(C3)CC(Oc3ncccc3C(N)=O)C4)nc2)OC1(C)C
InChIInChI=1S/C23H30BN5O4/c1-21(2)22(3,4)33-24(32-21)14-12-27-20(28-13-14)29-15-8-23(9-15)10-16(11-23)31-19-17(18(25)30)6-5-7-26-19/h5-7,12-13,15-16H,8-11H2,1-4H3,(H2,25,30)(H,27,28,29)
InChIKeyLRBRBQCCUWDAIZ-UHFFFAOYSA-N
MW451.34 g/mol
LogP2.07
Rot. Bonds6

About 2-[6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide

2-[6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide (PubChem CID 153496207) has the molecular formula C23H30BN5O4 and a molecular weight of 451.34 g/mol. Its IUPAC name is 2-[6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound Name2-[6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
PubChem CID153496207
Molecular FormulaC23H30BN5O4
Molecular Weight451.34 g/mol
Exact Mass451.24
IUPAC Name2-[6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
SMILESCC1(C)OB(c2cnc(NC3CC4(C3)CC(Oc3ncccc3C(N)=O)C4)nc2)OC1(C)C
InChIInChI=1S/C23H30BN5O4/c1-21(2)22(3,4)33-24(32-21)14-12-27-20(28-13-14)29-15-8-23(9-15)10-16(11-23)31-19-17(18(25)30)6-5-7-26-19/h5-7,12-13,15-16H,8-11H2,1-4H3,(H2,25,30)(H,27,28,29)
InChIKeyLRBRBQCCUWDAIZ-UHFFFAOYSA-N
XLogP2.07
TPSA121.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide with MolForge

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Related Compounds

2-[6-[[4-(3,3-difluoropyrrolidin-1-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
CID 146586030
2-[6-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
CID 146586000
2-[6-[(2,5-dimethylpyrazole-3-carbonyl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
CID 137406181
2-[6-[[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
CID 146586035
2-[6-[(6-fluoroquinazolin-4-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
CID 146586037
7-bromo-N-[2-[(3-carbamoyl-2-pyridinyl)oxy]spiro[3.3]heptan-6-yl]-6-(2,2-difluoropropoxy)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 137413453
N-[2-[(3-carbamoyl-2-pyridinyl)oxy]spiro[3.3]heptan-6-yl]-6-[(2R)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 156699722
N-[2-[(3-carbamoyl-2-pyridinyl)oxy]spiro[3.3]heptan-6-yl]-8-cyclopropylimidazo[1,2-a]pyridine-3-carboxamide
CID 130248314
N-[2-[(3-carbamoyl-2-pyridinyl)oxy]spiro[3.3]heptan-6-yl]-6-[2-(dimethylamino)ethoxy]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 157022093
N-[2-[(3-carbamoyl-2-pyridinyl)oxy]spiro[3.3]heptan-6-yl]-6-chloro-8-methoxyimidazo[1,2-b]pyridazine-3-carboxamide
CID 137413250
2-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)pyridine-3-carboxamide
CID 102930554
N-[2-[(3-carbamoyl-2-pyridinyl)oxy]spiro[3.3]heptan-6-yl]-7-[(3R)-3-hydroxypyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide
CID 157022094

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The IUPAC name of 2-[6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide (CID 153496207) is 2-[6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide.
What is the SMILES notation for 2-[6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The canonical SMILES for 2-[6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide is CC1(C)OB(c2cnc(NC3CC4(C3)CC(Oc3ncccc3C(N)=O)C4)nc2)OC1(C)C.
What is the InChIKey of 2-[6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The InChIKey is LRBRBQCCUWDAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BN5O4/c1-21(2)22(3,4)33-24(32-21)14-12-27-20(28-13-14)29-15-8-23(9-15)10-16(11-23)31-19-17(18(25)30)6-5-7-26-19/h5-7,12-13,15-16H,8-11H2,1-4H3,(H2,25,30)(H,27,28,29).
What are the key properties of 2-[6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
2-[6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 451.34 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 153496207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).