2-methylpropyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C16H19BrN4O2 — CID 68875345

IUPAC2-methylpropyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)COC(=O)N1CC=C(c2ncnc3[nH]cc(Br)c23)CC1
InChIInChI=1S/C16H19BrN4O2/c1-10(2)8-23-16(22)21-5-3-11(4-6-21)14-13-12(17)7-18-15(13)20-9-19-14/h3,7,9-10H,4-6,8H2,1-2H3,(H,18,19,20)
InChIKeyGCTWMKNWBPGKMY-UHFFFAOYSA-N
MW379.26 g/mol
LogP3.60
Rot. Bonds3

About 2-methylpropyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

2-methylpropyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 68875345) has the molecular formula C16H19BrN4O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is 2-methylpropyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID68875345
Molecular FormulaC16H19BrN4O2
Molecular Weight379.26 g/mol
Exact Mass378.07
IUPAC Name2-methylpropyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)COC(=O)N1CC=C(c2ncnc3[nH]cc(Br)c23)CC1
InChIInChI=1S/C16H19BrN4O2/c1-10(2)8-23-16(22)21-5-3-11(4-6-21)14-13-12(17)7-18-15(13)20-9-19-14/h3,7,9-10H,4-6,8H2,1-2H3,(H,18,19,20)
InChIKeyGCTWMKNWBPGKMY-UHFFFAOYSA-N
XLogP3.60
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 68875345) is 2-methylpropyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)COC(=O)N1CC=C(c2ncnc3[nH]cc(Br)c23)CC1.
What is the InChIKey of 2-methylpropyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GCTWMKNWBPGKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O2/c1-10(2)8-23-16(22)21-5-3-11(4-6-21)14-13-12(17)7-18-15(13)20-9-19-14/h3,7,9-10H,4-6,8H2,1-2H3,(H,18,19,20).
What are the key properties of 2-methylpropyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
2-methylpropyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 379.26 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 68875345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).