2-(3-benzoylphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide

C30H25N5O3 — CID 70817565

IUPAC2-(3-benzoylphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(=O)c4ccccc4)c3)c2)c2cncnc21
InChIInChI=1S/C30H25N5O3/c1-19(2)35-17-26(25-16-32-18-33-30(25)35)29(38)23-13-24(15-31-14-23)34-27(36)12-20-7-6-10-22(11-20)28(37)21-8-4-3-5-9-21/h3-11,13-19H,12H2,1-2H3,(H,34,36)
InChIKeyKFIIEKPBAXGUGZ-UHFFFAOYSA-N
MW503.56 g/mol
LogP5.05
Rot. Bonds8

About 2-(3-benzoylphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide

2-(3-benzoylphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide (PubChem CID 70817565) has the molecular formula C30H25N5O3 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-(3-benzoylphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(3-benzoylphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
PubChem CID70817565
Molecular FormulaC30H25N5O3
Molecular Weight503.56 g/mol
Exact Mass503.20
IUPAC Name2-(3-benzoylphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(=O)c4ccccc4)c3)c2)c2cncnc21
InChIInChI=1S/C30H25N5O3/c1-19(2)35-17-26(25-16-32-18-33-30(25)35)29(38)23-13-24(15-31-14-23)34-27(36)12-20-7-6-10-22(11-20)28(37)21-8-4-3-5-9-21/h3-11,13-19H,12H2,1-2H3,(H,34,36)
InChIKeyKFIIEKPBAXGUGZ-UHFFFAOYSA-N
XLogP5.05
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoylphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-(3-benzoylphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide (CID 70817565) is 2-(3-benzoylphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(3-benzoylphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-(3-benzoylphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide is CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(=O)c4ccccc4)c3)c2)c2cncnc21.
What is the InChIKey of 2-(3-benzoylphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The InChIKey is KFIIEKPBAXGUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O3/c1-19(2)35-17-26(25-16-32-18-33-30(25)35)29(38)23-13-24(15-31-14-23)34-27(36)12-20-7-6-10-22(11-20)28(37)21-8-4-3-5-9-21/h3-11,13-19H,12H2,1-2H3,(H,34,36).
What are the key properties of 2-(3-benzoylphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
2-(3-benzoylphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide has a molecular weight of 503.56 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoylphenyl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 70817565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).