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

C23H22BrN7O2 — CID 90683978

IUPACN-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-bromo-2-pyridinyl)acetamide
SMILESCC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Br)cn3)c2)c2cnc(N)nc21
InChIInChI=1S/C23H22BrN7O2/c1-23(2,3)31-12-18(17-11-28-22(25)30-21(17)31)20(33)13-6-16(10-26-8-13)29-19(32)7-15-5-4-14(24)9-27-15/h4-6,8-12H,7H2,1-3H3,(H,29,32)(H2,25,28,30)
InChIKeyLPBYIOFEQPALRY-UHFFFAOYSA-N
MW508.38 g/mol
LogP3.73
Rot. Bonds5

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

N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-bromo-2-pyridinyl)acetamide (PubChem CID 90683978) has the molecular formula C23H22BrN7O2 and a molecular weight of 508.38 g/mol. Its IUPAC name is N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-bromo-2-pyridinyl)acetamide.

Molecular Properties

Compound NameN-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-bromo-2-pyridinyl)acetamide
PubChem CID90683978
Molecular FormulaC23H22BrN7O2
Molecular Weight508.38 g/mol
Exact Mass507.10
IUPAC NameN-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-bromo-2-pyridinyl)acetamide
SMILESCC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Br)cn3)c2)c2cnc(N)nc21
InChIInChI=1S/C23H22BrN7O2/c1-23(2,3)31-12-18(17-11-28-22(25)30-21(17)31)20(33)13-6-16(10-26-8-13)29-19(32)7-15-5-4-14(24)9-27-15/h4-6,8-12H,7H2,1-3H3,(H,29,32)(H2,25,28,30)
InChIKeyLPBYIOFEQPALRY-UHFFFAOYSA-N
XLogP3.73
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 53.73
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-(5-bromo-2-pyridinyl)acetamide?
The IUPAC name of N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-bromo-2-pyridinyl)acetamide (CID 90683978) is N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-bromo-2-pyridinyl)acetamide.
What is the SMILES notation for N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-bromo-2-pyridinyl)acetamide?
The canonical SMILES for N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-bromo-2-pyridinyl)acetamide is CC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Br)cn3)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-(5-bromo-2-pyridinyl)acetamide?
The InChIKey is LPBYIOFEQPALRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN7O2/c1-23(2,3)31-12-18(17-11-28-22(25)30-21(17)31)20(33)13-6-16(10-26-8-13)29-19(32)7-15-5-4-14(24)9-27-15/h4-6,8-12H,7H2,1-3H3,(H,29,32)(H2,25,28,30).
What are the key properties of N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-bromo-2-pyridinyl)acetamide?
N-[5-(2-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-bromo-2-pyridinyl)acetamide has a molecular weight of 508.38 g/mol, XLogP of 3.73, 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-(5-bromo-2-pyridinyl)acetamide is sourced from PubChem (CID 90683978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).