4-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C23H20N8O — CID 57335710

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCn1cc(-c2cnc3[nH]cc(-c4cc(N5CCOc6ccccc65)nc(N)n4)c3c2)cn1
InChIInChI=1S/C23H20N8O/c1-30-13-15(11-27-30)14-8-16-17(12-26-22(16)25-10-14)18-9-21(29-23(24)28-18)31-6-7-32-20-5-3-2-4-19(20)31/h2-5,8-13H,6-7H2,1H3,(H,25,26)(H2,24,28,29)
InChIKeyVYSODGHTYHIDDJ-UHFFFAOYSA-N
MW424.47 g/mol
LogP3.53
Rot. Bonds3

About 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 57335710) has the molecular formula C23H20N8O and a molecular weight of 424.47 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
PubChem CID57335710
Molecular FormulaC23H20N8O
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCn1cc(-c2cnc3[nH]cc(-c4cc(N5CCOc6ccccc65)nc(N)n4)c3c2)cn1
InChIInChI=1S/C23H20N8O/c1-30-13-15(11-27-30)14-8-16-17(12-26-22(16)25-10-14)18-9-21(29-23(24)28-18)31-6-7-32-20-5-3-2-4-19(20)31/h2-5,8-13H,6-7H2,1H3,(H,25,26)(H2,24,28,29)
InChIKeyVYSODGHTYHIDDJ-UHFFFAOYSA-N
XLogP3.53
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 57335710) is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is Cn1cc(-c2cnc3[nH]cc(-c4cc(N5CCOc6ccccc65)nc(N)n4)c3c2)cn1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is VYSODGHTYHIDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O/c1-30-13-15(11-27-30)14-8-16-17(12-26-22(16)25-10-14)18-9-21(29-23(24)28-18)31-6-7-32-20-5-3-2-4-19(20)31/h2-5,8-13H,6-7H2,1H3,(H,25,26)(H2,24,28,29).
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 424.47 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 57335710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).