2-(1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide

C25H22N6O2 — CID 90683657

IUPAC2-(1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3c[nH]c4ccccc34)c2)c2cncnc21
InChIInChI=1S/C25H22N6O2/c1-15(2)31-13-21(20-12-27-14-29-25(20)31)24(33)17-7-18(11-26-9-17)30-23(32)8-16-10-28-22-6-4-3-5-19(16)22/h3-7,9-15,28H,8H2,1-2H3,(H,30,32)
InChIKeyTVMJHSDTNKTTBT-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.30
Rot. Bonds6

About 2-(1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide

2-(1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide (PubChem CID 90683657) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
PubChem CID90683657
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name2-(1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3c[nH]c4ccccc34)c2)c2cncnc21
InChIInChI=1S/C25H22N6O2/c1-15(2)31-13-21(20-12-27-14-29-25(20)31)24(33)17-7-18(11-26-9-17)30-23(32)8-16-10-28-22-6-4-3-5-19(16)22/h3-7,9-15,28H,8H2,1-2H3,(H,30,32)
InChIKeyTVMJHSDTNKTTBT-UHFFFAOYSA-N
XLogP4.30
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-(1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide (CID 90683657) is 2-(1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-(1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide is CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3c[nH]c4ccccc34)c2)c2cncnc21.
What is the InChIKey of 2-(1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The InChIKey is TVMJHSDTNKTTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c1-15(2)31-13-21(20-12-27-14-29-25(20)31)24(33)17-7-18(11-26-9-17)30-23(32)8-16-10-28-22-6-4-3-5-19(16)22/h3-7,9-15,28H,8H2,1-2H3,(H,30,32).
What are the key properties of 2-(1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
2-(1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide has a molecular weight of 438.49 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 90683657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).