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

C23H18ClN5O3 — CID 90683737

IUPAC2-(4-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)Nc1cncc(C(=O)c2cn(C3COC3)c3ncncc23)c1
InChIInChI=1S/C23H18ClN5O3/c24-16-3-1-14(2-4-16)5-21(30)28-17-6-15(7-25-8-17)22(31)20-10-29(18-11-32-12-18)23-19(20)9-26-13-27-23/h1-4,6-10,13,18H,5,11-12H2,(H,28,30)
InChIKeyGMYOFNIZAORQOV-UHFFFAOYSA-N
MW447.88 g/mol
LogP3.46
Rot. Bonds6

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

2-(4-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide (PubChem CID 90683737) has the molecular formula C23H18ClN5O3 and a molecular weight of 447.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
PubChem CID90683737
Molecular FormulaC23H18ClN5O3
Molecular Weight447.88 g/mol
Exact Mass447.11
IUPAC Name2-(4-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)Nc1cncc(C(=O)c2cn(C3COC3)c3ncncc23)c1
InChIInChI=1S/C23H18ClN5O3/c24-16-3-1-14(2-4-16)5-21(30)28-17-6-15(7-25-8-17)22(31)20-10-29(18-11-32-12-18)23-19(20)9-26-13-27-23/h1-4,6-10,13,18H,5,11-12H2,(H,28,30)
InChIKeyGMYOFNIZAORQOV-UHFFFAOYSA-N
XLogP3.46
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide (CID 90683737) is 2-(4-chlorophenyl)-N-[5-[7-(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-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide is O=C(Cc1ccc(Cl)cc1)Nc1cncc(C(=O)c2cn(C3COC3)c3ncncc23)c1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
The InChIKey is GMYOFNIZAORQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O3/c24-16-3-1-14(2-4-16)5-21(30)28-17-6-15(7-25-8-17)22(31)20-10-29(18-11-32-12-18)23-19(20)9-26-13-27-23/h1-4,6-10,13,18H,5,11-12H2,(H,28,30).
What are the key properties of 2-(4-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide?
2-(4-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide has a molecular weight of 447.88 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[5-[7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 90683737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).