N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide

C27H26BN5O4 — CID 170600608

IUPACN-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
SMILESCC1(C)OB(c2ccc3oc(-c4ccc(CNC(=O)c5cnc6nccn6c5)cc4)nc3c2)OC1(C)C
InChIInChI=1S/C27H26BN5O4/c1-26(2)27(3,4)37-28(36-26)20-9-10-22-21(13-20)32-24(35-22)18-7-5-17(6-8-18)14-30-23(34)19-15-31-25-29-11-12-33(25)16-19/h5-13,15-16H,14H2,1-4H3,(H,30,34)
InChIKeyRAKYFODAFQVCKI-UHFFFAOYSA-N
MW495.35 g/mol
LogP3.77
Rot. Bonds5

About N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide

N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 170600608) has the molecular formula C27H26BN5O4 and a molecular weight of 495.35 g/mol. Its IUPAC name is N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
PubChem CID170600608
Molecular FormulaC27H26BN5O4
Molecular Weight495.35 g/mol
Exact Mass495.21
IUPAC NameN-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
SMILESCC1(C)OB(c2ccc3oc(-c4ccc(CNC(=O)c5cnc6nccn6c5)cc4)nc3c2)OC1(C)C
InChIInChI=1S/C27H26BN5O4/c1-26(2)27(3,4)37-28(36-26)20-9-10-22-21(13-20)32-24(35-22)18-7-5-17(6-8-18)14-30-23(34)19-15-31-25-29-11-12-33(25)16-19/h5-13,15-16H,14H2,1-4H3,(H,30,34)
InChIKeyRAKYFODAFQVCKI-UHFFFAOYSA-N
XLogP3.77
TPSA103.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide (CID 170600608) is N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide is CC1(C)OB(c2ccc3oc(-c4ccc(CNC(=O)c5cnc6nccn6c5)cc4)nc3c2)OC1(C)C.
What is the InChIKey of N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide?
The InChIKey is RAKYFODAFQVCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BN5O4/c1-26(2)27(3,4)37-28(36-26)20-9-10-22-21(13-20)32-24(35-22)18-7-5-17(6-8-18)14-30-23(34)19-15-31-25-29-11-12-33(25)16-19/h5-13,15-16H,14H2,1-4H3,(H,30,34).
What are the key properties of N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide?
N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 495.35 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 170600608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).