N-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-2-(oxan-4-yl)acetamide

C24H27N5O3 — CID 134283120

IUPACN-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-2-(oxan-4-yl)acetamide
SMILESO=C(CC1CCOCC1)NC1CCN(c2ncnc3[nH]cc(C(=O)c4ccccc4)c23)C1
InChIInChI=1S/C24H27N5O3/c30-20(12-16-7-10-32-11-8-16)28-18-6-9-29(14-18)24-21-19(13-25-23(21)26-15-27-24)22(31)17-4-2-1-3-5-17/h1-5,13,15-16,18H,6-12,14H2,(H,28,30)(H,25,26,27)
InChIKeyLKQFJNOJNLMFNZ-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.70
Rot. Bonds6

About N-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-2-(oxan-4-yl)acetamide

N-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-2-(oxan-4-yl)acetamide (PubChem CID 134283120) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-2-(oxan-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-2-(oxan-4-yl)acetamide
PubChem CID134283120
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC NameN-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-2-(oxan-4-yl)acetamide
SMILESO=C(CC1CCOCC1)NC1CCN(c2ncnc3[nH]cc(C(=O)c4ccccc4)c23)C1
InChIInChI=1S/C24H27N5O3/c30-20(12-16-7-10-32-11-8-16)28-18-6-9-29(14-18)24-21-19(13-25-23(21)26-15-27-24)22(31)17-4-2-1-3-5-17/h1-5,13,15-16,18H,6-12,14H2,(H,28,30)(H,25,26,27)
InChIKeyLKQFJNOJNLMFNZ-UHFFFAOYSA-N
XLogP2.70
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-2-(oxan-4-yl)acetamide?
The IUPAC name of N-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-2-(oxan-4-yl)acetamide (CID 134283120) is N-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-2-(oxan-4-yl)acetamide.
What is the SMILES notation for N-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-2-(oxan-4-yl)acetamide?
The canonical SMILES for N-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-2-(oxan-4-yl)acetamide is O=C(CC1CCOCC1)NC1CCN(c2ncnc3[nH]cc(C(=O)c4ccccc4)c23)C1.
What is the InChIKey of N-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-2-(oxan-4-yl)acetamide?
The InChIKey is LKQFJNOJNLMFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c30-20(12-16-7-10-32-11-8-16)28-18-6-9-29(14-18)24-21-19(13-25-23(21)26-15-27-24)22(31)17-4-2-1-3-5-17/h1-5,13,15-16,18H,6-12,14H2,(H,28,30)(H,25,26,27).
What are the key properties of N-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-2-(oxan-4-yl)acetamide?
N-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-2-(oxan-4-yl)acetamide has a molecular weight of 433.51 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 134283120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).