[2-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenyl]urea

C22H22N6O2 — CID 67269028

IUPAC[2-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenyl]urea
SMILESCC(C)n1cc(-c2ccccc2Oc2ccccc2NC(N)=O)c2c(N)ncnc21
InChIInChI=1S/C22H22N6O2/c1-13(2)28-11-15(19-20(23)25-12-26-21(19)28)14-7-3-5-9-17(14)30-18-10-6-4-8-16(18)27-22(24)29/h3-13H,1-2H3,(H2,23,25,26)(H3,24,27,29)
InChIKeyTVEFNLXROPJRPT-UHFFFAOYSA-N
MW402.46 g/mol
LogP4.54
Rot. Bonds5

About [2-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenyl]urea

[2-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenyl]urea (PubChem CID 67269028) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is [2-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenyl]urea.

Molecular Properties

Compound Name[2-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenyl]urea
PubChem CID67269028
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name[2-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenyl]urea
SMILESCC(C)n1cc(-c2ccccc2Oc2ccccc2NC(N)=O)c2c(N)ncnc21
InChIInChI=1S/C22H22N6O2/c1-13(2)28-11-15(19-20(23)25-12-26-21(19)28)14-7-3-5-9-17(14)30-18-10-6-4-8-16(18)27-22(24)29/h3-13H,1-2H3,(H2,23,25,26)(H3,24,27,29)
InChIKeyTVEFNLXROPJRPT-UHFFFAOYSA-N
XLogP4.54
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenyl]urea?
The IUPAC name of [2-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenyl]urea (CID 67269028) is [2-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenyl]urea.
What is the SMILES notation for [2-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenyl]urea?
The canonical SMILES for [2-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenyl]urea is CC(C)n1cc(-c2ccccc2Oc2ccccc2NC(N)=O)c2c(N)ncnc21.
What is the InChIKey of [2-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenyl]urea?
The InChIKey is TVEFNLXROPJRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-13(2)28-11-15(19-20(23)25-12-26-21(19)28)14-7-3-5-9-17(14)30-18-10-6-4-8-16(18)27-22(24)29/h3-13H,1-2H3,(H2,23,25,26)(H3,24,27,29).
What are the key properties of [2-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenyl]urea?
[2-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenyl]urea has a molecular weight of 402.46 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenyl]urea is sourced from PubChem (CID 67269028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).