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

About tert-butyl 2-[2-amino-5-[2-[3-(3-phenylpropanoylamino)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-phenylpropanoylamino)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 118451902) has the molecular formula C34H34N6O4 and a molecular weight of 590.68 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-[2-[3-(3-phenylpropanoylamino)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Name	tert-butyl 2-[2-amino-5-[2-[3-(3-phenylpropanoylamino)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID	118451902
Molecular Formula	C34H34N6O4
Molecular Weight	590.68 g/mol
Exact Mass	590.26
IUPAC Name	tert-butyl 2-[2-amino-5-[2-[3-(3-phenylpropanoylamino)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILES	Cn1c(-c2nc(N)ncc2C#Cc2cccc(NC(=O)CCc3ccccc3)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O
InChI	InChI=1S/C34H34N6O4/c1-34(2,3)44-33(43)40-18-17-27-26(31(40)42)20-28(39(27)4)30-24(21-36-32(35)38-30)15-13-23-11-8-12-25(19-23)37-29(41)16-14-22-9-6-5-7-10-22/h5-12,19-21H,14,16-18H2,1-4H3,(H,37,41)(H2,35,36,38)
InChIKey	RVRBWEPSFXKZFT-UHFFFAOYSA-N
XLogP	4.97
TPSA	132.44 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-5-[2-[3-(3-phenylpropanoylamino)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-phenylpropanoylamino)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 118451902) is tert-butyl 2-[2-amino-5-[2-[3-(3-phenylpropanoylamino)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-phenylpropanoylamino)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-phenylpropanoylamino)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)CCc3ccccc3)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O.

What is the InChIKey of tert-butyl 2-[2-amino-5-[2-[3-(3-phenylpropanoylamino)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The InChIKey is RVRBWEPSFXKZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O4/c1-34(2,3)44-33(43)40-18-17-27-26(31(40)42)20-28(39(27)4)30-24(21-36-32(35)38-30)15-13-23-11-8-12-25(19-23)37-29(41)16-14-22-9-6-5-7-10-22/h5-12,19-21H,14,16-18H2,1-4H3,(H,37,41)(H2,35,36,38).

What are the key properties of tert-butyl 2-[2-amino-5-[2-[3-(3-phenylpropanoylamino)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-phenylpropanoylamino)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 590.68 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-amino-5-[2-[3-(3-phenylpropanoylamino)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 118451902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).