4-[4-[[2-amino-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]phenol

C22H30N6O — CID 67563727

IUPAC4-[4-[[2-amino-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]phenol
SMILESCC(C)(C)Cn1c(CN2CCN(c3ccc(O)cc3)CC2)cc2cnc(N)nc21
InChIInChI=1S/C22H30N6O/c1-22(2,3)15-28-18(12-16-13-24-21(23)25-20(16)28)14-26-8-10-27(11-9-26)17-4-6-19(29)7-5-17/h4-7,12-13,29H,8-11,14-15H2,1-3H3,(H2,23,24,25)
InChIKeySYDDZSXSPITVGA-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.09
Rot. Bonds4

About 4-[4-[[2-amino-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]phenol

4-[4-[[2-amino-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]phenol (PubChem CID 67563727) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[4-[[2-amino-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[[2-amino-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]phenol
PubChem CID67563727
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name4-[4-[[2-amino-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]phenol
SMILESCC(C)(C)Cn1c(CN2CCN(c3ccc(O)cc3)CC2)cc2cnc(N)nc21
InChIInChI=1S/C22H30N6O/c1-22(2,3)15-28-18(12-16-13-24-21(23)25-20(16)28)14-26-8-10-27(11-9-26)17-4-6-19(29)7-5-17/h4-7,12-13,29H,8-11,14-15H2,1-3H3,(H2,23,24,25)
InChIKeySYDDZSXSPITVGA-UHFFFAOYSA-N
XLogP3.09
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-amino-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[[2-amino-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]phenol (CID 67563727) is 4-[4-[[2-amino-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[[2-amino-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[[2-amino-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]phenol is CC(C)(C)Cn1c(CN2CCN(c3ccc(O)cc3)CC2)cc2cnc(N)nc21.
What is the InChIKey of 4-[4-[[2-amino-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]phenol?
The InChIKey is SYDDZSXSPITVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-22(2,3)15-28-18(12-16-13-24-21(23)25-20(16)28)14-26-8-10-27(11-9-26)17-4-6-19(29)7-5-17/h4-7,12-13,29H,8-11,14-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 4-[4-[[2-amino-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]phenol?
4-[4-[[2-amino-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]phenol has a molecular weight of 394.52 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-amino-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]phenol is sourced from PubChem (CID 67563727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).