5-[4-[4-amino-7-methyl-6-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]pyrrolidin-2-one

C24H26N6O2 — CID 155310895

IUPAC5-[4-[4-amino-7-methyl-6-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]pyrrolidin-2-one
SMILESC=CC(=O)N1CCC(c2c(-c3ccc(C4CCC(=O)N4)cc3)c3c(N)ncnc3n2C)C1
InChIInChI=1S/C24H26N6O2/c1-3-19(32)30-11-10-16(12-30)22-20(21-23(25)26-13-27-24(21)29(22)2)15-6-4-14(5-7-15)17-8-9-18(31)28-17/h3-7,13,16-17H,1,8-12H2,2H3,(H,28,31)(H2,25,26,27)
InChIKeyQGPGWSNKWDMETK-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.67
Rot. Bonds4

About 5-[4-[4-amino-7-methyl-6-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]pyrrolidin-2-one

5-[4-[4-amino-7-methyl-6-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]pyrrolidin-2-one (PubChem CID 155310895) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 5-[4-[4-amino-7-methyl-6-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[4-[4-amino-7-methyl-6-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]pyrrolidin-2-one
PubChem CID155310895
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name5-[4-[4-amino-7-methyl-6-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]pyrrolidin-2-one
SMILESC=CC(=O)N1CCC(c2c(-c3ccc(C4CCC(=O)N4)cc3)c3c(N)ncnc3n2C)C1
InChIInChI=1S/C24H26N6O2/c1-3-19(32)30-11-10-16(12-30)22-20(21-23(25)26-13-27-24(21)29(22)2)15-6-4-14(5-7-15)17-8-9-18(31)28-17/h3-7,13,16-17H,1,8-12H2,2H3,(H,28,31)(H2,25,26,27)
InChIKeyQGPGWSNKWDMETK-UHFFFAOYSA-N
XLogP2.67
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-amino-5-[4-(cyclopentanecarbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 155309051
1-[3-[4-amino-5-[3-methoxy-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 155309052
1-[3-[4-amino-5-[1-[5-[[4-amino-6-(1-prop-2-enoylpyrrolidin-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]oxolan-3-yl]pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 155309368
[4-[4-amino-6-[(3R)-1-ethenylsulfonylpyrrolidin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 155310904
1-[4-[3-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 155309141
1-[3-[4-amino-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 155310210
1-[(3S,4S)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 163376721
N-[(1R,2R)-2-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]cyclopropyl]prop-2-enamide
CID 155310219
1-[4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 163376680
1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 170252655
1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162728756
1-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 175353197

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-amino-7-methyl-6-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]pyrrolidin-2-one?
The IUPAC name of 5-[4-[4-amino-7-methyl-6-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]pyrrolidin-2-one (CID 155310895) is 5-[4-[4-amino-7-methyl-6-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[4-[4-amino-7-methyl-6-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 5-[4-[4-amino-7-methyl-6-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]pyrrolidin-2-one is C=CC(=O)N1CCC(c2c(-c3ccc(C4CCC(=O)N4)cc3)c3c(N)ncnc3n2C)C1.
What is the InChIKey of 5-[4-[4-amino-7-methyl-6-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]pyrrolidin-2-one?
The InChIKey is QGPGWSNKWDMETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-3-19(32)30-11-10-16(12-30)22-20(21-23(25)26-13-27-24(21)29(22)2)15-6-4-14(5-7-15)17-8-9-18(31)28-17/h3-7,13,16-17H,1,8-12H2,2H3,(H,28,31)(H2,25,26,27).
What are the key properties of 5-[4-[4-amino-7-methyl-6-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]pyrrolidin-2-one?
5-[4-[4-amino-7-methyl-6-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]pyrrolidin-2-one has a molecular weight of 430.51 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-amino-7-methyl-6-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 155310895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).