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

C24H20N6O3 — CID 90683614

IUPAC2-(1,3-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc4ocnc4c3)c2)c2cncnc21
InChIInChI=1S/C24H20N6O3/c1-14(2)30-11-19(18-10-26-12-27-24(18)30)23(32)16-7-17(9-25-8-16)29-22(31)6-15-3-4-21-20(5-15)28-13-33-21/h3-5,7-14H,6H2,1-2H3,(H,29,31)
InChIKeyJWAFROBOQJXELR-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.96
Rot. Bonds6

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

2-(1,3-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide (PubChem CID 90683614) has the molecular formula C24H20N6O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
PubChem CID90683614
Molecular FormulaC24H20N6O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name2-(1,3-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc4ocnc4c3)c2)c2cncnc21
InChIInChI=1S/C24H20N6O3/c1-14(2)30-11-19(18-10-26-12-27-24(18)30)23(32)16-7-17(9-25-8-16)29-22(31)6-15-3-4-21-20(5-15)28-13-33-21/h3-5,7-14H,6H2,1-2H3,(H,29,31)
InChIKeyJWAFROBOQJXELR-UHFFFAOYSA-N
XLogP3.96
TPSA115.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide (CID 90683614) is 2-(1,3-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-5-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)Cc3ccc4ocnc4c3)c2)c2cncnc21.
What is the InChIKey of 2-(1,3-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The InChIKey is JWAFROBOQJXELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3/c1-14(2)30-11-19(18-10-26-12-27-24(18)30)23(32)16-7-17(9-25-8-16)29-22(31)6-15-3-4-21-20(5-15)28-13-33-21/h3-5,7-14H,6H2,1-2H3,(H,29,31).
What are the key properties of 2-(1,3-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
2-(1,3-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide has a molecular weight of 440.46 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 90683614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).