1-[2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]propan-2-one

C19H23N5O — CID 68977912

IUPAC1-[2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]propan-2-one
SMILESCC(=O)CNCCNc1nc(-c2ccccc2)nc2[nH]c(C)c(C)c12
InChIInChI=1S/C19H23N5O/c1-12(25)11-20-9-10-21-18-16-13(2)14(3)22-19(16)24-17(23-18)15-7-5-4-6-8-15/h4-8,20H,9-11H2,1-3H3,(H2,21,22,23,24)
InChIKeyUUMIHDISNDWIHE-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.83
Rot. Bonds7

About 1-[2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]propan-2-one

1-[2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]propan-2-one (PubChem CID 68977912) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 1-[2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]propan-2-one.

Molecular Properties

Compound Name1-[2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]propan-2-one
PubChem CID68977912
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name1-[2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]propan-2-one
SMILESCC(=O)CNCCNc1nc(-c2ccccc2)nc2[nH]c(C)c(C)c12
InChIInChI=1S/C19H23N5O/c1-12(25)11-20-9-10-21-18-16-13(2)14(3)22-19(16)24-17(23-18)15-7-5-4-6-8-15/h4-8,20H,9-11H2,1-3H3,(H2,21,22,23,24)
InChIKeyUUMIHDISNDWIHE-UHFFFAOYSA-N
XLogP2.83
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]propan-2-one?
The IUPAC name of 1-[2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]propan-2-one (CID 68977912) is 1-[2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]propan-2-one.
What is the SMILES notation for 1-[2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]propan-2-one?
The canonical SMILES for 1-[2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]propan-2-one is CC(=O)CNCCNc1nc(-c2ccccc2)nc2[nH]c(C)c(C)c12.
What is the InChIKey of 1-[2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]propan-2-one?
The InChIKey is UUMIHDISNDWIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-12(25)11-20-9-10-21-18-16-13(2)14(3)22-19(16)24-17(23-18)15-7-5-4-6-8-15/h4-8,20H,9-11H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 1-[2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]propan-2-one?
1-[2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]propan-2-one has a molecular weight of 337.43 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethylamino]propan-2-one is sourced from PubChem (CID 68977912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).