2-(4-chlorophenyl)-N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide

C24H20ClN5O4 — CID 70817661

IUPAC2-(4-chlorophenyl)-N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)Nc1cncc(C(=O)c2cn(C3(CO)COC3)c3ncncc23)c1
InChIInChI=1S/C24H20ClN5O4/c25-17-3-1-15(2-4-17)5-21(32)29-18-6-16(7-26-8-18)22(33)20-10-30(24(11-31)12-34-13-24)23-19(20)9-27-14-28-23/h1-4,6-10,14,31H,5,11-13H2,(H,29,32)
InChIKeyZVJSYNFDWYYCBM-UHFFFAOYSA-N
MW477.91 g/mol
LogP2.61
Rot. Bonds7

About 2-(4-chlorophenyl)-N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide

2-(4-chlorophenyl)-N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide (PubChem CID 70817661) has the molecular formula C24H20ClN5O4 and a molecular weight of 477.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
PubChem CID70817661
Molecular FormulaC24H20ClN5O4
Molecular Weight477.91 g/mol
Exact Mass477.12
IUPAC Name2-(4-chlorophenyl)-N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)Nc1cncc(C(=O)c2cn(C3(CO)COC3)c3ncncc23)c1
InChIInChI=1S/C24H20ClN5O4/c25-17-3-1-15(2-4-17)5-21(32)29-18-6-16(7-26-8-18)22(33)20-10-30(24(11-31)12-34-13-24)23-19(20)9-27-14-28-23/h1-4,6-10,14,31H,5,11-13H2,(H,29,32)
InChIKeyZVJSYNFDWYYCBM-UHFFFAOYSA-N
XLogP2.61
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.91
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide (CID 70817661) is 2-(4-chlorophenyl)-N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide is O=C(Cc1ccc(Cl)cc1)Nc1cncc(C(=O)c2cn(C3(CO)COC3)c3ncncc23)c1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
The InChIKey is ZVJSYNFDWYYCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O4/c25-17-3-1-15(2-4-17)5-21(32)29-18-6-16(7-26-8-18)22(33)20-10-30(24(11-31)12-34-13-24)23-19(20)9-27-14-28-23/h1-4,6-10,14,31H,5,11-13H2,(H,29,32).
What are the key properties of 2-(4-chlorophenyl)-N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
2-(4-chlorophenyl)-N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide has a molecular weight of 477.91 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[5-[7-[3-(hydroxymethyl)oxetan-3-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 70817661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).