1-[3-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

C23H23N7O — CID 155309286

IUPAC1-[3-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2c(-c3ccc(-c4ncc[nH]4)cc3)c3c(N)ncnc3n2C)C1
InChIInChI=1S/C23H23N7O/c1-3-17(31)30-11-8-16(12-30)20-18(19-21(24)27-13-28-23(19)29(20)2)14-4-6-15(7-5-14)22-25-9-10-26-22/h3-7,9-10,13,16H,1,8,11-12H2,2H3,(H,25,26)(H2,24,27,28)
InChIKeyQBNKEUIKVYWKRN-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.11
Rot. Bonds4

About 1-[3-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155309286) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-[3-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID155309286
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name1-[3-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2c(-c3ccc(-c4ncc[nH]4)cc3)c3c(N)ncnc3n2C)C1
InChIInChI=1S/C23H23N7O/c1-3-17(31)30-11-8-16(12-30)20-18(19-21(24)27-13-28-23(19)29(20)2)14-4-6-15(7-5-14)22-25-9-10-26-22/h3-7,9-10,13,16H,1,8,11-12H2,2H3,(H,25,26)(H2,24,27,28)
InChIKeyQBNKEUIKVYWKRN-UHFFFAOYSA-N
XLogP3.11
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 155309286) is 1-[3-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2c(-c3ccc(-c4ncc[nH]4)cc3)c3c(N)ncnc3n2C)C1.
What is the InChIKey of 1-[3-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is QBNKEUIKVYWKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O/c1-3-17(31)30-11-8-16(12-30)20-18(19-21(24)27-13-28-23(19)29(20)2)14-4-6-15(7-5-14)22-25-9-10-26-22/h3-7,9-10,13,16H,1,8,11-12H2,2H3,(H,25,26)(H2,24,27,28).
What are the key properties of 1-[3-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 413.49 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-5-[4-(1H-imidazol-2-yl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155309286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).