2-methylpropyl 4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate

C16H22BrN5O2 — CID 67384385

IUPAC2-methylpropyl 4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(n2cc(Br)c3c(N)ncnc32)CC1
InChIInChI=1S/C16H22BrN5O2/c1-10(2)8-24-16(23)21-5-3-11(4-6-21)22-7-12(17)13-14(18)19-9-20-15(13)22/h7,9-11H,3-6,8H2,1-2H3,(H2,18,19,20)
InChIKeyXWDUNWWWLYZFAW-UHFFFAOYSA-N
MW396.29 g/mol
LogP3.21
Rot. Bonds3

About 2-methylpropyl 4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate

2-methylpropyl 4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate (PubChem CID 67384385) has the molecular formula C16H22BrN5O2 and a molecular weight of 396.29 g/mol. Its IUPAC name is 2-methylpropyl 4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
PubChem CID67384385
Molecular FormulaC16H22BrN5O2
Molecular Weight396.29 g/mol
Exact Mass395.10
IUPAC Name2-methylpropyl 4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(n2cc(Br)c3c(N)ncnc32)CC1
InChIInChI=1S/C16H22BrN5O2/c1-10(2)8-24-16(23)21-5-3-11(4-6-21)22-7-12(17)13-14(18)19-9-20-15(13)22/h7,9-11H,3-6,8H2,1-2H3,(H2,18,19,20)
InChIKeyXWDUNWWWLYZFAW-UHFFFAOYSA-N
XLogP3.21
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate (CID 67384385) is 2-methylpropyl 4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate is CC(C)COC(=O)N1CCC(n2cc(Br)c3c(N)ncnc32)CC1.
What is the InChIKey of 2-methylpropyl 4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate?
The InChIKey is XWDUNWWWLYZFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5O2/c1-10(2)8-24-16(23)21-5-3-11(4-6-21)22-7-12(17)13-14(18)19-9-20-15(13)22/h7,9-11H,3-6,8H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methylpropyl 4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate?
2-methylpropyl 4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate has a molecular weight of 396.29 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67384385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).