3-[[[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenol

C29H33BN4O4 — CID 145205494

IUPAC3-[[[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenol
SMILESCc1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2n1-c1nc(NCc2cccc(O)c2)c2c(n1)OCCC2
InChIInChI=1S/C29H33BN4O4/c1-18-15-22-23(30-37-28(2,3)29(4,5)38-30)12-7-13-24(22)34(18)27-32-25(21-11-8-14-36-26(21)33-27)31-17-19-9-6-10-20(35)16-19/h6-7,9-10,12-13,15-16,35H,8,11,14,17H2,1-5H3,(H,31,32,33)
InChIKeyXCNHXJKPCFPZND-UHFFFAOYSA-N
MW512.42 g/mol
LogP4.67
Rot. Bonds5

About 3-[[[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenol

3-[[[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenol (PubChem CID 145205494) has the molecular formula C29H33BN4O4 and a molecular weight of 512.42 g/mol. Its IUPAC name is 3-[[[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenol.

Molecular Properties

Compound Name3-[[[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenol
PubChem CID145205494
Molecular FormulaC29H33BN4O4
Molecular Weight512.42 g/mol
Exact Mass512.26
IUPAC Name3-[[[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenol
SMILESCc1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2n1-c1nc(NCc2cccc(O)c2)c2c(n1)OCCC2
InChIInChI=1S/C29H33BN4O4/c1-18-15-22-23(30-37-28(2,3)29(4,5)38-30)12-7-13-24(22)34(18)27-32-25(21-11-8-14-36-26(21)33-27)31-17-19-9-6-10-20(35)16-19/h6-7,9-10,12-13,15-16,35H,8,11,14,17H2,1-5H3,(H,31,32,33)
InChIKeyXCNHXJKPCFPZND-UHFFFAOYSA-N
XLogP4.67
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.42
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenol?
The IUPAC name of 3-[[[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenol (CID 145205494) is 3-[[[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenol.
What is the SMILES notation for 3-[[[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenol?
The canonical SMILES for 3-[[[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenol is Cc1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2n1-c1nc(NCc2cccc(O)c2)c2c(n1)OCCC2.
What is the InChIKey of 3-[[[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenol?
The InChIKey is XCNHXJKPCFPZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BN4O4/c1-18-15-22-23(30-37-28(2,3)29(4,5)38-30)12-7-13-24(22)34(18)27-32-25(21-11-8-14-36-26(21)33-27)31-17-19-9-6-10-20(35)16-19/h6-7,9-10,12-13,15-16,35H,8,11,14,17H2,1-5H3,(H,31,32,33).
What are the key properties of 3-[[[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenol?
3-[[[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenol has a molecular weight of 512.42 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenol is sourced from PubChem (CID 145205494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).