2-[4-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-N-(cyclopropylmethyl)acetamide

C26H33N5O2 — CID 44522302

IUPAC2-[4-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-N-(cyclopropylmethyl)acetamide
SMILESCc1c(C)n(Cc2ccccc2)c2ncnc(OC3CCN(CC(=O)NCC4CC4)CC3)c12
InChIInChI=1S/C26H33N5O2/c1-18-19(2)31(15-21-6-4-3-5-7-21)25-24(18)26(29-17-28-25)33-22-10-12-30(13-11-22)16-23(32)27-14-20-8-9-20/h3-7,17,20,22H,8-16H2,1-2H3,(H,27,32)
InChIKeyHDTOSKAGTJSXCH-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.47
Rot. Bonds8

About 2-[4-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-N-(cyclopropylmethyl)acetamide

2-[4-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-N-(cyclopropylmethyl)acetamide (PubChem CID 44522302) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[4-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-N-(cyclopropylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-N-(cyclopropylmethyl)acetamide
PubChem CID44522302
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name2-[4-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-N-(cyclopropylmethyl)acetamide
SMILESCc1c(C)n(Cc2ccccc2)c2ncnc(OC3CCN(CC(=O)NCC4CC4)CC3)c12
InChIInChI=1S/C26H33N5O2/c1-18-19(2)31(15-21-6-4-3-5-7-21)25-24(18)26(29-17-28-25)33-22-10-12-30(13-11-22)16-23(32)27-14-20-8-9-20/h3-7,17,20,22H,8-16H2,1-2H3,(H,27,32)
InChIKeyHDTOSKAGTJSXCH-UHFFFAOYSA-N
XLogP3.47
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-N-(cyclopropylmethyl)acetamide?
The IUPAC name of 2-[4-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-N-(cyclopropylmethyl)acetamide (CID 44522302) is 2-[4-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-N-(cyclopropylmethyl)acetamide.
What is the SMILES notation for 2-[4-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-N-(cyclopropylmethyl)acetamide?
The canonical SMILES for 2-[4-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-N-(cyclopropylmethyl)acetamide is Cc1c(C)n(Cc2ccccc2)c2ncnc(OC3CCN(CC(=O)NCC4CC4)CC3)c12.
What is the InChIKey of 2-[4-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-N-(cyclopropylmethyl)acetamide?
The InChIKey is HDTOSKAGTJSXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-18-19(2)31(15-21-6-4-3-5-7-21)25-24(18)26(29-17-28-25)33-22-10-12-30(13-11-22)16-23(32)27-14-20-8-9-20/h3-7,17,20,22H,8-16H2,1-2H3,(H,27,32).
What are the key properties of 2-[4-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-N-(cyclopropylmethyl)acetamide?
2-[4-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-N-(cyclopropylmethyl)acetamide has a molecular weight of 447.58 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-N-(cyclopropylmethyl)acetamide is sourced from PubChem (CID 44522302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).