N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-cyanophenyl)acetamide

C25H23N7O2 — CID 70817957

IUPACN-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-cyanophenyl)acetamide
SMILESCC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cc3)c2)c2cnc(N)nc21
InChIInChI=1S/C25H23N7O2/c1-25(2,3)32-14-20(19-13-29-24(27)31-23(19)32)22(34)17-9-18(12-28-11-17)30-21(33)8-15-4-6-16(10-26)7-5-15/h4-7,9,11-14H,8H2,1-3H3,(H,30,33)(H2,27,29,31)
InChIKeyIMOYGBPQSLAZQR-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.45
Rot. Bonds5

About N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-cyanophenyl)acetamide

N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-cyanophenyl)acetamide (PubChem CID 70817957) has the molecular formula C25H23N7O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-cyanophenyl)acetamide.

Molecular Properties

Compound NameN-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-cyanophenyl)acetamide
PubChem CID70817957
Molecular FormulaC25H23N7O2
Molecular Weight453.51 g/mol
Exact Mass453.19
IUPAC NameN-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-cyanophenyl)acetamide
SMILESCC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cc3)c2)c2cnc(N)nc21
InChIInChI=1S/C25H23N7O2/c1-25(2,3)32-14-20(19-13-29-24(27)31-23(19)32)22(34)17-9-18(12-28-11-17)30-21(33)8-15-4-6-16(10-26)7-5-15/h4-7,9,11-14H,8H2,1-3H3,(H,30,33)(H2,27,29,31)
InChIKeyIMOYGBPQSLAZQR-UHFFFAOYSA-N
XLogP3.45
TPSA139.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-cyanophenyl)acetamide?
The IUPAC name of N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-cyanophenyl)acetamide (CID 70817957) is N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-cyanophenyl)acetamide.
What is the SMILES notation for N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-cyanophenyl)acetamide?
The canonical SMILES for N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-cyanophenyl)acetamide is CC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cc3)c2)c2cnc(N)nc21.
What is the InChIKey of N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-cyanophenyl)acetamide?
The InChIKey is IMOYGBPQSLAZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O2/c1-25(2,3)32-14-20(19-13-29-24(27)31-23(19)32)22(34)17-9-18(12-28-11-17)30-21(33)8-15-4-6-16(10-26)7-5-15/h4-7,9,11-14H,8H2,1-3H3,(H,30,33)(H2,27,29,31).
What are the key properties of N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-cyanophenyl)acetamide?
N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-cyanophenyl)acetamide has a molecular weight of 453.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-cyanophenyl)acetamide is sourced from PubChem (CID 70817957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).