2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide

C21H26N6O2 — CID 18792868

IUPAC2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C21H26N6O2/c1-25(2)18(29)12-26-8-6-15(7-9-26)27-11-17(14-4-3-5-16(28)10-14)19-20(22)23-13-24-21(19)27/h3-5,10-11,13,15,28H,6-9,12H2,1-2H3,(H2,22,23,24)
InChIKeyHUZDGCVNDDSQGA-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.11
Rot. Bonds4

About 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide

2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide (PubChem CID 18792868) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide
PubChem CID18792868
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C21H26N6O2/c1-25(2)18(29)12-26-8-6-15(7-9-26)27-11-17(14-4-3-5-16(28)10-14)19-20(22)23-13-24-21(19)27/h3-5,10-11,13,15,28H,6-9,12H2,1-2H3,(H2,22,23,24)
InChIKeyHUZDGCVNDDSQGA-UHFFFAOYSA-N
XLogP2.11
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide (CID 18792868) is 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is HUZDGCVNDDSQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-25(2)18(29)12-26-8-6-15(7-9-26)27-11-17(14-4-3-5-16(28)10-14)19-20(22)23-13-24-21(19)27/h3-5,10-11,13,15,28H,6-9,12H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide?
2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 394.48 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-amino-5-(3-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 18792868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).