N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-chloro-2-pyridinyl)-N-methylacetamide

C24H23ClN6O2 — CID 70817465

IUPACN-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-chloro-2-pyridinyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)cn1)c1cncc(C(=O)c2cn(C(C)(C)C)c3ncncc23)c1
InChIInChI=1S/C24H23ClN6O2/c1-24(2,3)31-13-20(19-12-27-14-29-23(19)31)22(33)15-7-18(11-26-9-15)30(4)21(32)8-17-6-5-16(25)10-28-17/h5-7,9-14H,8H2,1-4H3
InChIKeyAOZLYSDMDOHZEM-UHFFFAOYSA-N
MW462.94 g/mol
LogP4.07
Rot. Bonds5

About N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-chloro-2-pyridinyl)-N-methylacetamide

N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-chloro-2-pyridinyl)-N-methylacetamide (PubChem CID 70817465) has the molecular formula C24H23ClN6O2 and a molecular weight of 462.94 g/mol. Its IUPAC name is N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-chloro-2-pyridinyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-chloro-2-pyridinyl)-N-methylacetamide
PubChem CID70817465
Molecular FormulaC24H23ClN6O2
Molecular Weight462.94 g/mol
Exact Mass462.16
IUPAC NameN-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-chloro-2-pyridinyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)cn1)c1cncc(C(=O)c2cn(C(C)(C)C)c3ncncc23)c1
InChIInChI=1S/C24H23ClN6O2/c1-24(2,3)31-13-20(19-12-27-14-29-23(19)31)22(33)15-7-18(11-26-9-15)30(4)21(32)8-17-6-5-16(25)10-28-17/h5-7,9-14H,8H2,1-4H3
InChIKeyAOZLYSDMDOHZEM-UHFFFAOYSA-N
XLogP4.07
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-chloro-2-pyridinyl)-N-methylacetamide?
The IUPAC name of N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-chloro-2-pyridinyl)-N-methylacetamide (CID 70817465) is N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-chloro-2-pyridinyl)-N-methylacetamide.
What is the SMILES notation for N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-chloro-2-pyridinyl)-N-methylacetamide?
The canonical SMILES for N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-chloro-2-pyridinyl)-N-methylacetamide is CN(C(=O)Cc1ccc(Cl)cn1)c1cncc(C(=O)c2cn(C(C)(C)C)c3ncncc23)c1.
What is the InChIKey of N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-chloro-2-pyridinyl)-N-methylacetamide?
The InChIKey is AOZLYSDMDOHZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O2/c1-24(2,3)31-13-20(19-12-27-14-29-23(19)31)22(33)15-7-18(11-26-9-15)30(4)21(32)8-17-6-5-16(25)10-28-17/h5-7,9-14H,8H2,1-4H3.
What are the key properties of N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-chloro-2-pyridinyl)-N-methylacetamide?
N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-chloro-2-pyridinyl)-N-methylacetamide has a molecular weight of 462.94 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5-chloro-2-pyridinyl)-N-methylacetamide is sourced from PubChem (CID 70817465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).