2-[[2-[(1-acetyl-6-methoxy-3,4-dihydro-2H-quinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide

C25H24FN7O3 — CID 25218589

IUPAC2-[[2-[(1-acetyl-6-methoxy-3,4-dihydro-2H-quinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESCOc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(C)=O)CCC2
InChIInChI=1S/C25H24FN7O3/c1-13(34)33-10-4-5-14-11-20(36-2)18(12-19(14)33)30-25-31-23-15(8-9-28-23)24(32-25)29-17-7-3-6-16(26)21(17)22(27)35/h3,6-9,11-12H,4-5,10H2,1-2H3,(H2,27,35)(H3,28,29,30,31,32)
InChIKeyCZRPHLYGJSYQCK-UHFFFAOYSA-N
MW489.51 g/mol
LogP3.99
Rot. Bonds6

About 2-[[2-[(1-acetyl-6-methoxy-3,4-dihydro-2H-quinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[2-[(1-acetyl-6-methoxy-3,4-dihydro-2H-quinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 25218589) has the molecular formula C25H24FN7O3 and a molecular weight of 489.51 g/mol. Its IUPAC name is 2-[[2-[(1-acetyl-6-methoxy-3,4-dihydro-2H-quinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

Compound Name2-[[2-[(1-acetyl-6-methoxy-3,4-dihydro-2H-quinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
PubChem CID25218589
Molecular FormulaC25H24FN7O3
Molecular Weight489.51 g/mol
Exact Mass489.19
IUPAC Name2-[[2-[(1-acetyl-6-methoxy-3,4-dihydro-2H-quinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESCOc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(C)=O)CCC2
InChIInChI=1S/C25H24FN7O3/c1-13(34)33-10-4-5-14-11-20(36-2)18(12-19(14)33)30-25-31-23-15(8-9-28-23)24(32-25)29-17-7-3-6-16(26)21(17)22(27)35/h3,6-9,11-12H,4-5,10H2,1-2H3,(H2,27,35)(H3,28,29,30,31,32)
InChIKeyCZRPHLYGJSYQCK-UHFFFAOYSA-N
XLogP3.99
TPSA138.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(1-acetyl-6-methoxy-3,4-dihydro-2H-quinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1-acetyl-6-methoxy-3,4-dihydro-2H-quinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The IUPAC name of 2-[[2-[(1-acetyl-6-methoxy-3,4-dihydro-2H-quinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 25218589) is 2-[[2-[(1-acetyl-6-methoxy-3,4-dihydro-2H-quinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.
What is the SMILES notation for 2-[[2-[(1-acetyl-6-methoxy-3,4-dihydro-2H-quinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The canonical SMILES for 2-[[2-[(1-acetyl-6-methoxy-3,4-dihydro-2H-quinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(C)=O)CCC2.
What is the InChIKey of 2-[[2-[(1-acetyl-6-methoxy-3,4-dihydro-2H-quinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The InChIKey is CZRPHLYGJSYQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O3/c1-13(34)33-10-4-5-14-11-20(36-2)18(12-19(14)33)30-25-31-23-15(8-9-28-23)24(32-25)29-17-7-3-6-16(26)21(17)22(27)35/h3,6-9,11-12H,4-5,10H2,1-2H3,(H2,27,35)(H3,28,29,30,31,32).
What are the key properties of 2-[[2-[(1-acetyl-6-methoxy-3,4-dihydro-2H-quinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?
2-[[2-[(1-acetyl-6-methoxy-3,4-dihydro-2H-quinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 489.51 g/mol, XLogP of 3.99, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1-acetyl-6-methoxy-3,4-dihydro-2H-quinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 25218589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).