2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide

C24H25FN8O3 — CID 25211676

IUPAC2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESCOc1ccc(NC(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIInChI=1S/C24H25FN8O3/c1-33(2)12-19(34)28-13-7-8-18(36-3)17(11-13)30-24-31-22-14(9-10-27-22)23(32-24)29-16-6-4-5-15(25)20(16)21(26)35/h4-11H,12H2,1-3H3,(H2,26,35)(H,28,34)(H3,27,29,30,31,32)
InChIKeyNACGODPXQGEECG-UHFFFAOYSA-N
MW492.52 g/mol
LogP3.19
Rot. Bonds9

About 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 25211676) has the molecular formula C24H25FN8O3 and a molecular weight of 492.52 g/mol. Its IUPAC name is 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

Compound Name2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
PubChem CID25211676
Molecular FormulaC24H25FN8O3
Molecular Weight492.52 g/mol
Exact Mass492.20
IUPAC Name2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESCOc1ccc(NC(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIInChI=1S/C24H25FN8O3/c1-33(2)12-19(34)28-13-7-8-18(36-3)17(11-13)30-24-31-22-14(9-10-27-22)23(32-24)29-16-6-4-5-15(25)20(16)21(26)35/h4-11H,12H2,1-3H3,(H2,26,35)(H,28,34)(H3,27,29,30,31,32)
InChIKeyNACGODPXQGEECG-UHFFFAOYSA-N
XLogP3.19
TPSA150.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 53.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The IUPAC name of 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 25211676) is 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.
What is the SMILES notation for 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The canonical SMILES for 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is COc1ccc(NC(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1.
What is the InChIKey of 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The InChIKey is NACGODPXQGEECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O3/c1-33(2)12-19(34)28-13-7-8-18(36-3)17(11-13)30-24-31-22-14(9-10-27-22)23(32-24)29-16-6-4-5-15(25)20(16)21(26)35/h4-11H,12H2,1-3H3,(H2,26,35)(H,28,34)(H3,27,29,30,31,32).
What are the key properties of 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?
2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 492.52 g/mol, XLogP of 3.19, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 25211676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).