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

C25H28FN7O3 — CID 25218566

IUPAC2-[[2-[5-[3-(dimethylamino)propoxy]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESCOc1ccc(OCCCN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIInChI=1S/C25H28FN7O3/c1-33(2)12-5-13-36-15-8-9-20(35-3)19(14-15)30-25-31-23-16(10-11-28-23)24(32-25)29-18-7-4-6-17(26)21(18)22(27)34/h4,6-11,14H,5,12-13H2,1-3H3,(H2,27,34)(H3,28,29,30,31,32)
InChIKeyLQRGRVAYEDLPTG-UHFFFAOYSA-N
MW493.54 g/mol
LogP4.02
Rot. Bonds11

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

2-[[2-[5-[3-(dimethylamino)propoxy]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 25218566) has the molecular formula C25H28FN7O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is 2-[[2-[5-[3-(dimethylamino)propoxy]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

Compound Name2-[[2-[5-[3-(dimethylamino)propoxy]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
PubChem CID25218566
Molecular FormulaC25H28FN7O3
Molecular Weight493.54 g/mol
Exact Mass493.22
IUPAC Name2-[[2-[5-[3-(dimethylamino)propoxy]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESCOc1ccc(OCCCN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIInChI=1S/C25H28FN7O3/c1-33(2)12-5-13-36-15-8-9-20(35-3)19(14-15)30-25-31-23-16(10-11-28-23)24(32-25)29-18-7-4-6-17(26)21(18)22(27)34/h4,6-11,14H,5,12-13H2,1-3H3,(H2,27,34)(H3,28,29,30,31,32)
InChIKeyLQRGRVAYEDLPTG-UHFFFAOYSA-N
XLogP4.02
TPSA130.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-[3-(dimethylamino)propoxy]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The IUPAC name of 2-[[2-[5-[3-(dimethylamino)propoxy]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 25218566) is 2-[[2-[5-[3-(dimethylamino)propoxy]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.
What is the SMILES notation for 2-[[2-[5-[3-(dimethylamino)propoxy]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The canonical SMILES for 2-[[2-[5-[3-(dimethylamino)propoxy]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is COc1ccc(OCCCN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1.
What is the InChIKey of 2-[[2-[5-[3-(dimethylamino)propoxy]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The InChIKey is LQRGRVAYEDLPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O3/c1-33(2)12-5-13-36-15-8-9-20(35-3)19(14-15)30-25-31-23-16(10-11-28-23)24(32-25)29-18-7-4-6-17(26)21(18)22(27)34/h4,6-11,14H,5,12-13H2,1-3H3,(H2,27,34)(H3,28,29,30,31,32).
What are the key properties of 2-[[2-[5-[3-(dimethylamino)propoxy]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?
2-[[2-[5-[3-(dimethylamino)propoxy]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 493.54 g/mol, XLogP of 4.02, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-[3-(dimethylamino)propoxy]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 25218566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).