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

C37H40N8O5 — CID 118451900

IUPACtert-butyl 2-[2-amino-5-[2-[3-[[3-(morpholin-4-ylmethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCn1c(-c2nc(N)ncc2C#Cc2cccc(NC(=O)Nc3cccc(CN4CCOCC4)c3)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C37H40N8O5/c1-37(2,3)50-36(48)45-14-13-30-29(33(45)46)21-31(43(30)4)32-26(22-39-34(38)42-32)12-11-24-7-5-9-27(19-24)40-35(47)41-28-10-6-8-25(20-28)23-44-15-17-49-18-16-44/h5-10,19-22H,13-18,23H2,1-4H3,(H2,38,39,42)(H2,40,41,47)
InChIKeyKXYSUJULJQLPPD-UHFFFAOYSA-N
MW676.78 g/mol
LogP4.87
Rot. Bonds5

About tert-butyl 2-[2-amino-5-[2-[3-[[3-(morpholin-4-ylmethyl)phenyl]carbamoylamino]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-[[3-(morpholin-4-ylmethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 118451900) has the molecular formula C37H40N8O5 and a molecular weight of 676.78 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-[2-[3-[[3-(morpholin-4-ylmethyl)phenyl]carbamoylamino]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-[[3-(morpholin-4-ylmethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID118451900
Molecular FormulaC37H40N8O5
Molecular Weight676.78 g/mol
Exact Mass676.31
IUPAC Nametert-butyl 2-[2-amino-5-[2-[3-[[3-(morpholin-4-ylmethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCn1c(-c2nc(N)ncc2C#Cc2cccc(NC(=O)Nc3cccc(CN4CCOCC4)c3)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C37H40N8O5/c1-37(2,3)50-36(48)45-14-13-30-29(33(45)46)21-31(43(30)4)32-26(22-39-34(38)42-32)12-11-24-7-5-9-27(19-24)40-35(47)41-28-10-6-8-25(20-28)23-44-15-17-49-18-16-44/h5-10,19-22H,13-18,23H2,1-4H3,(H2,38,39,42)(H2,40,41,47)
InChIKeyKXYSUJULJQLPPD-UHFFFAOYSA-N
XLogP4.87
TPSA156.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.78
LogP ≤ 54.87
H-Bond Donors ≤ 53
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-[[3-(morpholin-4-ylmethyl)phenyl]carbamoylamino]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-[[3-(morpholin-4-ylmethyl)phenyl]carbamoylamino]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-[[3-(morpholin-4-ylmethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 118451900) is tert-butyl 2-[2-amino-5-[2-[3-[[3-(morpholin-4-ylmethyl)phenyl]carbamoylamino]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-[[3-(morpholin-4-ylmethyl)phenyl]carbamoylamino]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-[[3-(morpholin-4-ylmethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is Cn1c(-c2nc(N)ncc2C#Cc2cccc(NC(=O)Nc3cccc(CN4CCOCC4)c3)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O.
What is the InChIKey of tert-butyl 2-[2-amino-5-[2-[3-[[3-(morpholin-4-ylmethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is KXYSUJULJQLPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N8O5/c1-37(2,3)50-36(48)45-14-13-30-29(33(45)46)21-31(43(30)4)32-26(22-39-34(38)42-32)12-11-24-7-5-9-27(19-24)40-35(47)41-28-10-6-8-25(20-28)23-44-15-17-49-18-16-44/h5-10,19-22H,13-18,23H2,1-4H3,(H2,38,39,42)(H2,40,41,47).
What are the key properties of tert-butyl 2-[2-amino-5-[2-[3-[[3-(morpholin-4-ylmethyl)phenyl]carbamoylamino]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-[[3-(morpholin-4-ylmethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 676.78 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 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-[[3-(morpholin-4-ylmethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 118451900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).