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

C24H21N7O3 — CID 90683608

IUPAC2-(3-amino-1,2-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)Cc3ccc4onc(N)c4c3)c2)c2cncnc21
InChIInChI=1S/C24H21N7O3/c1-13(2)31-11-19(18-10-27-12-28-24(18)31)22(33)15-7-16(9-26-8-15)29-21(32)6-14-3-4-20-17(5-14)23(25)30-34-20/h3-5,7-13H,6H2,1-2H3,(H2,25,30)(H,29,32)
InChIKeyXPIPZBMLMXNVLH-UHFFFAOYSA-N
MW455.48 g/mol
LogP3.54
Rot. Bonds6

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

2-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide (PubChem CID 90683608) has the molecular formula C24H21N7O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is 2-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
PubChem CID90683608
Molecular FormulaC24H21N7O3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Name2-(3-amino-1,2-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)Cc3ccc4onc(N)c4c3)c2)c2cncnc21
InChIInChI=1S/C24H21N7O3/c1-13(2)31-11-19(18-10-27-12-28-24(18)31)22(33)15-7-16(9-26-8-15)29-21(32)6-14-3-4-20-17(5-14)23(25)30-34-20/h3-5,7-13H,6H2,1-2H3,(H2,25,30)(H,29,32)
InChIKeyXPIPZBMLMXNVLH-UHFFFAOYSA-N
XLogP3.54
TPSA141.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide (CID 90683608) is 2-(3-amino-1,2-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-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-(3-amino-1,2-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)Cc3ccc4onc(N)c4c3)c2)c2cncnc21.
What is the InChIKey of 2-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
The InChIKey is XPIPZBMLMXNVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O3/c1-13(2)31-11-19(18-10-27-12-28-24(18)31)22(33)15-7-16(9-26-8-15)29-21(32)6-14-3-4-20-17(5-14)23(25)30-34-20/h3-5,7-13H,6H2,1-2H3,(H2,25,30)(H,29,32).
What are the key properties of 2-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide?
2-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide has a molecular weight of 455.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 90683608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).