methyl 3-[4-amino-6-bromo-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate

C25H23BrN4O3 — CID 67237535

IUPACmethyl 3-[4-amino-6-bromo-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(n2c(Br)c(-c3cccc(OCc4ccccc4)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H23BrN4O3/c1-32-25(31)17-10-18(11-17)30-22(26)20(21-23(27)28-14-29-24(21)30)16-8-5-9-19(12-16)33-13-15-6-3-2-4-7-15/h2-9,12,14,17-18H,10-11,13H2,1H3,(H2,27,28,29)
InChIKeyNTMLQBGOQOGFFT-UHFFFAOYSA-N
MW507.39 g/mol
LogP5.15
Rot. Bonds6

About methyl 3-[4-amino-6-bromo-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate

methyl 3-[4-amino-6-bromo-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate (PubChem CID 67237535) has the molecular formula C25H23BrN4O3 and a molecular weight of 507.39 g/mol. Its IUPAC name is methyl 3-[4-amino-6-bromo-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-amino-6-bromo-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate
PubChem CID67237535
Molecular FormulaC25H23BrN4O3
Molecular Weight507.39 g/mol
Exact Mass506.10
IUPAC Namemethyl 3-[4-amino-6-bromo-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(n2c(Br)c(-c3cccc(OCc4ccccc4)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H23BrN4O3/c1-32-25(31)17-10-18(11-17)30-22(26)20(21-23(27)28-14-29-24(21)30)16-8-5-9-19(12-16)33-13-15-6-3-2-4-7-15/h2-9,12,14,17-18H,10-11,13H2,1H3,(H2,27,28,29)
InChIKeyNTMLQBGOQOGFFT-UHFFFAOYSA-N
XLogP5.15
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.39
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-amino-6-bromo-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[4-amino-6-bromo-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate (CID 67237535) is methyl 3-[4-amino-6-bromo-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[4-amino-6-bromo-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[4-amino-6-bromo-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate is COC(=O)C1CC(n2c(Br)c(-c3cccc(OCc4ccccc4)c3)c3c(N)ncnc32)C1.
What is the InChIKey of methyl 3-[4-amino-6-bromo-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate?
The InChIKey is NTMLQBGOQOGFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O3/c1-32-25(31)17-10-18(11-17)30-22(26)20(21-23(27)28-14-29-24(21)30)16-8-5-9-19(12-16)33-13-15-6-3-2-4-7-15/h2-9,12,14,17-18H,10-11,13H2,1H3,(H2,27,28,29).
What are the key properties of methyl 3-[4-amino-6-bromo-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate?
methyl 3-[4-amino-6-bromo-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate has a molecular weight of 507.39 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-amino-6-bromo-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 67237535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).