N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-chlorophenyl)-N-methylacetamide

C25H24ClN5O2 — CID 70817730

IUPACN-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-chlorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)cc1)c1cncc(C(=O)c2cn(C(C)(C)C)c3ncncc23)c1
InChIInChI=1S/C25H24ClN5O2/c1-25(2,3)31-14-21(20-13-28-15-29-24(20)31)23(33)17-10-19(12-27-11-17)30(4)22(32)9-16-5-7-18(26)8-6-16/h5-8,10-15H,9H2,1-4H3
InChIKeyMBFVPYIXBMHYHW-UHFFFAOYSA-N
MW461.95 g/mol
LogP4.67
Rot. Bonds5

About N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-chlorophenyl)-N-methylacetamide

N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-chlorophenyl)-N-methylacetamide (PubChem CID 70817730) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-chlorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-chlorophenyl)-N-methylacetamide
PubChem CID70817730
Molecular FormulaC25H24ClN5O2
Molecular Weight461.95 g/mol
Exact Mass461.16
IUPAC NameN-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-chlorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)cc1)c1cncc(C(=O)c2cn(C(C)(C)C)c3ncncc23)c1
InChIInChI=1S/C25H24ClN5O2/c1-25(2,3)31-14-21(20-13-28-15-29-24(20)31)23(33)17-10-19(12-27-11-17)30(4)22(32)9-16-5-7-18(26)8-6-16/h5-8,10-15H,9H2,1-4H3
InChIKeyMBFVPYIXBMHYHW-UHFFFAOYSA-N
XLogP4.67
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(4-chlorophenyl)-N-methylacetamide?
The IUPAC name of N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-chlorophenyl)-N-methylacetamide (CID 70817730) is N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-chlorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-chlorophenyl)-N-methylacetamide?
The canonical SMILES for N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-chlorophenyl)-N-methylacetamide is CN(C(=O)Cc1ccc(Cl)cc1)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-(4-chlorophenyl)-N-methylacetamide?
The InChIKey is MBFVPYIXBMHYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c1-25(2,3)31-14-21(20-13-28-15-29-24(20)31)23(33)17-10-19(12-27-11-17)30(4)22(32)9-16-5-7-18(26)8-6-16/h5-8,10-15H,9H2,1-4H3.
What are the key properties of N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-chlorophenyl)-N-methylacetamide?
N-[5-(7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-chlorophenyl)-N-methylacetamide has a molecular weight of 461.95 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-(4-chlorophenyl)-N-methylacetamide is sourced from PubChem (CID 70817730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).