methyl-[4-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid

C13H17BN4O — CID 58710046

IUPACmethyl-[4-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid
SMILESCB(O)N1CC=C(c2cc3c(C)ncnc3[nH]2)CC1
InChIInChI=1S/C13H17BN4O/c1-9-11-7-12(17-13(11)16-8-15-9)10-3-5-18(6-4-10)14(2)19/h3,7-8,19H,4-6H2,1-2H3,(H,15,16,17)
InChIKeyMVNANWJRWSENBH-UHFFFAOYSA-N
MW256.12 g/mol
LogP1.47
Rot. Bonds2

About methyl-[4-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid

methyl-[4-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid (PubChem CID 58710046) has the molecular formula C13H17BN4O and a molecular weight of 256.12 g/mol. Its IUPAC name is methyl-[4-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[4-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid
PubChem CID58710046
Molecular FormulaC13H17BN4O
Molecular Weight256.12 g/mol
Exact Mass256.15
IUPAC Namemethyl-[4-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid
SMILESCB(O)N1CC=C(c2cc3c(C)ncnc3[nH]2)CC1
InChIInChI=1S/C13H17BN4O/c1-9-11-7-12(17-13(11)16-8-15-9)10-3-5-18(6-4-10)14(2)19/h3,7-8,19H,4-6H2,1-2H3,(H,15,16,17)
InChIKeyMVNANWJRWSENBH-UHFFFAOYSA-N
XLogP1.47
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.12
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-[4-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid?
The IUPAC name of methyl-[4-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid (CID 58710046) is methyl-[4-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid.
What is the SMILES notation for methyl-[4-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid?
The canonical SMILES for methyl-[4-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid is CB(O)N1CC=C(c2cc3c(C)ncnc3[nH]2)CC1.
What is the InChIKey of methyl-[4-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid?
The InChIKey is MVNANWJRWSENBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN4O/c1-9-11-7-12(17-13(11)16-8-15-9)10-3-5-18(6-4-10)14(2)19/h3,7-8,19H,4-6H2,1-2H3,(H,15,16,17).
What are the key properties of methyl-[4-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid?
methyl-[4-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid has a molecular weight of 256.12 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid is sourced from PubChem (CID 58710046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).