4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

C27H23N7O3 — CID 118519818

IUPAC4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CC[C@@H](n2cc(C(=O)Nc3nc4cc(-c5ccccc5)ccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H23N7O3/c1-2-22(35)33-11-10-18(13-33)34-14-19(23-24(28)29-15-30-25(23)34)26(36)32-27-31-20-12-17(8-9-21(20)37-27)16-6-4-3-5-7-16/h2-9,12,14-15,18H,1,10-11,13H2,(H2,28,29,30)(H,31,32,36)/t18-/m1/s1
InChIKeyGOXICPHXIWDKEI-GOSISDBHSA-N
MW493.53 g/mol
LogP4.03
Rot. Bonds5

About 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 118519818) has the molecular formula C27H23N7O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID118519818
Molecular FormulaC27H23N7O3
Molecular Weight493.53 g/mol
Exact Mass493.19
IUPAC Name4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CC[C@@H](n2cc(C(=O)Nc3nc4cc(-c5ccccc5)ccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H23N7O3/c1-2-22(35)33-11-10-18(13-33)34-14-19(23-24(28)29-15-30-25(23)34)26(36)32-27-31-20-12-17(8-9-21(20)37-27)16-6-4-3-5-7-16/h2-9,12,14-15,18H,1,10-11,13H2,(H2,28,29,30)(H,31,32,36)/t18-/m1/s1
InChIKeyGOXICPHXIWDKEI-GOSISDBHSA-N
XLogP4.03
TPSA132.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 121293516
4-amino-N-(1,3-benzoxazol-2-yl)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 118519784
4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 118519826
4-amino-N-(5-hydroxy-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 163726359
4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 118519833
4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[(3R)-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 121293515
tert-butyl (3R)-3-[4-amino-5-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 118519829
1-[(3S)-3-[4-amino-5-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 162728758
bis(4-amino-N-(1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide);(E)-but-2-enedioic acid
CID 126569708
1-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 175353197
1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162728756
1-[(3S)-3-[4-amino-5-[2-[2-(azetidin-1-yl)-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166973299

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 118519818) is 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is C=CC(=O)N1CC[C@@H](n2cc(C(=O)Nc3nc4cc(-c5ccccc5)ccc4o3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is GOXICPHXIWDKEI-GOSISDBHSA-N. The full InChI is InChI=1S/C27H23N7O3/c1-2-22(35)33-11-10-18(13-33)34-14-19(23-24(28)29-15-30-25(23)34)26(36)32-27-31-20-12-17(8-9-21(20)37-27)16-6-4-3-5-7-16/h2-9,12,14-15,18H,1,10-11,13H2,(H2,28,29,30)(H,31,32,36)/t18-/m1/s1.
What are the key properties of 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 493.53 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(5-phenyl-1,3-benzoxazol-2-yl)-7-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 118519818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).