N-[5-(2-formamidoquinolin-6-yl)pyrimidin-2-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

C27H24N6O3 — CID 123427335

IUPACN-[5-(2-formamidoquinolin-6-yl)pyrimidin-2-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESO=CNc1ccc2cc(-c3cnc(NC(=O)C4CCCN4C(=O)Cc4ccccc4)nc3)ccc2n1
InChIInChI=1S/C27H24N6O3/c34-17-30-24-11-9-20-14-19(8-10-22(20)31-24)21-15-28-27(29-16-21)32-26(36)23-7-4-12-33(23)25(35)13-18-5-2-1-3-6-18/h1-3,5-6,8-11,14-17,23H,4,7,12-13H2,(H,30,31,34)(H,28,29,32,36)
InChIKeyLDVVWXPYXDEQAE-UHFFFAOYSA-N
MW480.53 g/mol
LogP3.43
Rot. Bonds7

About N-[5-(2-formamidoquinolin-6-yl)pyrimidin-2-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

N-[5-(2-formamidoquinolin-6-yl)pyrimidin-2-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (PubChem CID 123427335) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is N-[5-(2-formamidoquinolin-6-yl)pyrimidin-2-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-(2-formamidoquinolin-6-yl)pyrimidin-2-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
PubChem CID123427335
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC NameN-[5-(2-formamidoquinolin-6-yl)pyrimidin-2-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESO=CNc1ccc2cc(-c3cnc(NC(=O)C4CCCN4C(=O)Cc4ccccc4)nc3)ccc2n1
InChIInChI=1S/C27H24N6O3/c34-17-30-24-11-9-20-14-19(8-10-22(20)31-24)21-15-28-27(29-16-21)32-26(36)23-7-4-12-33(23)25(35)13-18-5-2-1-3-6-18/h1-3,5-6,8-11,14-17,23H,4,7,12-13H2,(H,30,31,34)(H,28,29,32,36)
InChIKeyLDVVWXPYXDEQAE-UHFFFAOYSA-N
XLogP3.43
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenylacetyl)-N-[6-[6-[[1-(2-phenylacetyl)pyrrolidin-2-yl]methylamino]-3-pyridinyl]naphthalen-2-yl]pyrrolidine-2-carboxamide
CID 123855362
(2S)-N-[4-[6-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]naphthalen-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58315973
(2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66833562
N-(2-hydroxyphenyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47923867
(2S)-N-(2-hydroxyphenyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95216209
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[2-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-5-yl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;2-phenylacetic acid
CID 123986684
N-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47717847
(2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 53326825
(2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 58533068
(2R)-N-cycloheptyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95190248
N-cyclopropyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47164597
(2S)-N-[4-[(E)-2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58768832

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-formamidoquinolin-6-yl)pyrimidin-2-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[5-(2-formamidoquinolin-6-yl)pyrimidin-2-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (CID 123427335) is N-[5-(2-formamidoquinolin-6-yl)pyrimidin-2-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[5-(2-formamidoquinolin-6-yl)pyrimidin-2-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[5-(2-formamidoquinolin-6-yl)pyrimidin-2-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is O=CNc1ccc2cc(-c3cnc(NC(=O)C4CCCN4C(=O)Cc4ccccc4)nc3)ccc2n1.
What is the InChIKey of N-[5-(2-formamidoquinolin-6-yl)pyrimidin-2-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is LDVVWXPYXDEQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3/c34-17-30-24-11-9-20-14-19(8-10-22(20)31-24)21-15-28-27(29-16-21)32-26(36)23-7-4-12-33(23)25(35)13-18-5-2-1-3-6-18/h1-3,5-6,8-11,14-17,23H,4,7,12-13H2,(H,30,31,34)(H,28,29,32,36).
What are the key properties of N-[5-(2-formamidoquinolin-6-yl)pyrimidin-2-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
N-[5-(2-formamidoquinolin-6-yl)pyrimidin-2-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 480.53 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-formamidoquinolin-6-yl)pyrimidin-2-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123427335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).