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

C24H27N5O3 — CID 134283014

IUPAC1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(c1ccccc1)c1c[nH]c2ncnc(NC3CCN(C(=O)CC4CCOCC4)C3)c12
InChIInChI=1S/C24H27N5O3/c30-20(12-16-7-10-32-11-8-16)29-9-6-18(14-29)28-24-21-19(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,(H2,25,26,27,28)
InChIKeyIZARNCQDGJWLKD-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.02
Rot. Bonds6

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

1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone (PubChem CID 134283014) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
PubChem CID134283014
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(c1ccccc1)c1c[nH]c2ncnc(NC3CCN(C(=O)CC4CCOCC4)C3)c12
InChIInChI=1S/C24H27N5O3/c30-20(12-16-7-10-32-11-8-16)29-9-6-18(14-29)28-24-21-19(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,(H2,25,26,27,28)
InChIKeyIZARNCQDGJWLKD-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone (CID 134283014) is 1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone is O=C(c1ccccc1)c1c[nH]c2ncnc(NC3CCN(C(=O)CC4CCOCC4)C3)c12.
What is the InChIKey of 1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is IZARNCQDGJWLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c30-20(12-16-7-10-32-11-8-16)29-9-6-18(14-29)28-24-21-19(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,(H2,25,26,27,28).
What are the key properties of 1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 433.51 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 134283014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).