2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetamide

C20H24N6O2 — CID 15858665

IUPAC2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetamide
SMILESCOc1cccc(-c2cn(C3CCN(CC(N)=O)CC3)c3ncnc(N)c23)c1
InChIInChI=1S/C20H24N6O2/c1-28-15-4-2-3-13(9-15)16-10-26(20-18(16)19(22)23-12-24-20)14-5-7-25(8-6-14)11-17(21)27/h2-4,9-10,12,14H,5-8,11H2,1H3,(H2,21,27)(H2,22,23,24)
InChIKeyZWOJEBVNAWIFMO-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.81
Rot. Bonds5

About 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetamide

2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetamide (PubChem CID 15858665) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetamide
PubChem CID15858665
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetamide
SMILESCOc1cccc(-c2cn(C3CCN(CC(N)=O)CC3)c3ncnc(N)c23)c1
InChIInChI=1S/C20H24N6O2/c1-28-15-4-2-3-13(9-15)16-10-26(20-18(16)19(22)23-12-24-20)14-5-7-25(8-6-14)11-17(21)27/h2-4,9-10,12,14H,5-8,11H2,1H3,(H2,21,27)(H2,22,23,24)
InChIKeyZWOJEBVNAWIFMO-UHFFFAOYSA-N
XLogP1.81
TPSA112.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.81
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-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetamide (CID 15858665) is 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetamide is COc1cccc(-c2cn(C3CCN(CC(N)=O)CC3)c3ncnc(N)c23)c1.
What is the InChIKey of 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetamide?
The InChIKey is ZWOJEBVNAWIFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-28-15-4-2-3-13(9-15)16-10-26(20-18(16)19(22)23-12-24-20)14-5-7-25(8-6-14)11-17(21)27/h2-4,9-10,12,14H,5-8,11H2,1H3,(H2,21,27)(H2,22,23,24).
What are the key properties of 2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetamide?
2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetamide has a molecular weight of 380.45 g/mol, XLogP of 1.81, 5 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-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 15858665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).