1-[[4-(1-benzofuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-amine

C20H21N5O — CID 141286265

IUPAC1-[[4-(1-benzofuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-amine
SMILESNC1CCN(Cc2c[nH]c3ncnc(-c4cc5ccccc5o4)c23)CC1
InChIInChI=1S/C20H21N5O/c21-15-5-7-25(8-6-15)11-14-10-22-20-18(14)19(23-12-24-20)17-9-13-3-1-2-4-16(13)26-17/h1-4,9-10,12,15H,5-8,11,21H2,(H,22,23,24)
InChIKeyXYHBORJKSFFAMP-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.29
Rot. Bonds3

About 1-[[4-(1-benzofuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-amine

1-[[4-(1-benzofuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-amine (PubChem CID 141286265) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[[4-(1-benzofuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[[4-(1-benzofuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-amine
PubChem CID141286265
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name1-[[4-(1-benzofuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-amine
SMILESNC1CCN(Cc2c[nH]c3ncnc(-c4cc5ccccc5o4)c23)CC1
InChIInChI=1S/C20H21N5O/c21-15-5-7-25(8-6-15)11-14-10-22-20-18(14)19(23-12-24-20)17-9-13-3-1-2-4-16(13)26-17/h1-4,9-10,12,15H,5-8,11,21H2,(H,22,23,24)
InChIKeyXYHBORJKSFFAMP-UHFFFAOYSA-N
XLogP3.29
TPSA83.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1-benzofuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-amine?
The IUPAC name of 1-[[4-(1-benzofuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-amine (CID 141286265) is 1-[[4-(1-benzofuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-[[4-(1-benzofuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-amine?
The canonical SMILES for 1-[[4-(1-benzofuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-amine is NC1CCN(Cc2c[nH]c3ncnc(-c4cc5ccccc5o4)c23)CC1.
What is the InChIKey of 1-[[4-(1-benzofuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-amine?
The InChIKey is XYHBORJKSFFAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c21-15-5-7-25(8-6-15)11-14-10-22-20-18(14)19(23-12-24-20)17-9-13-3-1-2-4-16(13)26-17/h1-4,9-10,12,15H,5-8,11,21H2,(H,22,23,24).
What are the key properties of 1-[[4-(1-benzofuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-amine?
1-[[4-(1-benzofuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-amine has a molecular weight of 347.42 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1-benzofuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 141286265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).