2-methylpropyl 3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C23H28N6O2 — CID 164572767

IUPAC2-methylpropyl 3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)OCC(C)C)ncnc3[nH]2)ccn1
InChIInChI=1S/C23H28N6O2/c1-14(2)12-31-23(30)29-17-4-5-18(29)11-28(10-17)22-19-9-20(27-21(19)25-13-26-22)16-6-7-24-15(3)8-16/h6-9,13-14,17-18H,4-5,10-12H2,1-3H3,(H,25,26,27)
InChIKeyBMMMZOIHINXXQJ-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.77
Rot. Bonds4

About 2-methylpropyl 3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

2-methylpropyl 3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 164572767) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-methylpropyl 3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID164572767
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name2-methylpropyl 3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)OCC(C)C)ncnc3[nH]2)ccn1
InChIInChI=1S/C23H28N6O2/c1-14(2)12-31-23(30)29-17-4-5-18(29)11-28(10-17)22-19-9-20(27-21(19)25-13-26-22)16-6-7-24-15(3)8-16/h6-9,13-14,17-18H,4-5,10-12H2,1-3H3,(H,25,26,27)
InChIKeyBMMMZOIHINXXQJ-UHFFFAOYSA-N
XLogP3.77
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methylpropyl 3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2-methylpropyl 3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 164572767) is 2-methylpropyl 3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2-methylpropyl 3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)OCC(C)C)ncnc3[nH]2)ccn1.
What is the InChIKey of 2-methylpropyl 3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BMMMZOIHINXXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-14(2)12-31-23(30)29-17-4-5-18(29)11-28(10-17)22-19-9-20(27-21(19)25-13-26-22)16-6-7-24-15(3)8-16/h6-9,13-14,17-18H,4-5,10-12H2,1-3H3,(H,25,26,27).
What are the key properties of 2-methylpropyl 3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
2-methylpropyl 3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 420.52 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 164572767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).