(5-bromo-3-pyridinyl)-[7-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C17H17BrN4O2 — CID 70817189

IUPAC(5-bromo-3-pyridinyl)-[7-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCOCC(C)(C)n1cc(C(=O)c2cncc(Br)c2)c2cncnc21
InChIInChI=1S/C17H17BrN4O2/c1-17(2,9-24-3)22-8-14(13-7-20-10-21-16(13)22)15(23)11-4-12(18)6-19-5-11/h4-8,10H,9H2,1-3H3
InChIKeyPCEDUYDXLZRHQD-UHFFFAOYSA-N
MW389.25 g/mol
LogP3.20
Rot. Bonds5

About (5-bromo-3-pyridinyl)-[7-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]methanone

(5-bromo-3-pyridinyl)-[7-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 70817189) has the molecular formula C17H17BrN4O2 and a molecular weight of 389.25 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[7-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[7-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID70817189
Molecular FormulaC17H17BrN4O2
Molecular Weight389.25 g/mol
Exact Mass388.05
IUPAC Name(5-bromo-3-pyridinyl)-[7-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCOCC(C)(C)n1cc(C(=O)c2cncc(Br)c2)c2cncnc21
InChIInChI=1S/C17H17BrN4O2/c1-17(2,9-24-3)22-8-14(13-7-20-10-21-16(13)22)15(23)11-4-12(18)6-19-5-11/h4-8,10H,9H2,1-3H3
InChIKeyPCEDUYDXLZRHQD-UHFFFAOYSA-N
XLogP3.20
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[7-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[7-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 70817189) is (5-bromo-3-pyridinyl)-[7-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[7-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[7-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]methanone is COCC(C)(C)n1cc(C(=O)c2cncc(Br)c2)c2cncnc21.
What is the InChIKey of (5-bromo-3-pyridinyl)-[7-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is PCEDUYDXLZRHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O2/c1-17(2,9-24-3)22-8-14(13-7-20-10-21-16(13)22)15(23)11-4-12(18)6-19-5-11/h4-8,10H,9H2,1-3H3.
What are the key properties of (5-bromo-3-pyridinyl)-[7-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
(5-bromo-3-pyridinyl)-[7-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 389.25 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[7-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 70817189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).