tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

C40H45FN8O4 — CID 118451892

IUPACtert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCCN1CCN(Cc2ccc(NC(=O)Cc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)c3)cc2F)CC1
InChIInChI=1S/C40H45FN8O4/c1-6-47-16-18-48(19-17-47)25-29-12-13-30(22-32(29)41)44-35(50)21-27-9-7-8-26(20-27)10-11-28-24-43-38(42)45-36(28)34-23-31-33(46(34)5)14-15-49(37(31)51)39(52)53-40(2,3)4/h7-9,12-13,20,22-24H,6,14-19,21,25H2,1-5H3,(H,44,50)(H2,42,43,45)
InChIKeySWXXYJTWRCWFHS-UHFFFAOYSA-N
MW720.85 g/mol
LogP4.86
Rot. Bonds7

About tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 118451892) has the molecular formula C40H45FN8O4 and a molecular weight of 720.85 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID118451892
Molecular FormulaC40H45FN8O4
Molecular Weight720.85 g/mol
Exact Mass720.35
IUPAC Nametert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCCN1CCN(Cc2ccc(NC(=O)Cc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)c3)cc2F)CC1
InChIInChI=1S/C40H45FN8O4/c1-6-47-16-18-48(19-17-47)25-29-12-13-30(22-32(29)41)44-35(50)21-27-9-7-8-26(20-27)10-11-28-24-43-38(42)45-36(28)34-23-31-33(46(34)5)14-15-49(37(31)51)39(52)53-40(2,3)4/h7-9,12-13,20,22-24H,6,14-19,21,25H2,1-5H3,(H,44,50)(H2,42,43,45)
InChIKeySWXXYJTWRCWFHS-UHFFFAOYSA-N
XLogP4.86
TPSA138.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.85
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 118451892) is tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CCN1CCN(Cc2ccc(NC(=O)Cc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)c3)cc2F)CC1.
What is the InChIKey of tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is SWXXYJTWRCWFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45FN8O4/c1-6-47-16-18-48(19-17-47)25-29-12-13-30(22-32(29)41)44-35(50)21-27-9-7-8-26(20-27)10-11-28-24-43-38(42)45-36(28)34-23-31-33(46(34)5)14-15-49(37(31)51)39(52)53-40(2,3)4/h7-9,12-13,20,22-24H,6,14-19,21,25H2,1-5H3,(H,44,50)(H2,42,43,45).
What are the key properties of tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 720.85 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-2-oxoethyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 118451892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).