7-[4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine

C21H25N5O — CID 154881006

IUPAC7-[4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c(C)n(-c2ccc(OCC3CN3CC3CC3)cc2)c2ncnc(N)c12
InChIInChI=1S/C21H25N5O/c1-13-14(2)26(21-19(13)20(22)23-12-24-21)16-5-7-18(8-6-16)27-11-17-10-25(17)9-15-3-4-15/h5-8,12,15,17H,3-4,9-11H2,1-2H3,(H2,22,23,24)
InChIKeyGJEACJDUIMKCAI-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.09
Rot. Bonds6

About 7-[4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine

7-[4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 154881006) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 7-[4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID154881006
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name7-[4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c(C)n(-c2ccc(OCC3CN3CC3CC3)cc2)c2ncnc(N)c12
InChIInChI=1S/C21H25N5O/c1-13-14(2)26(21-19(13)20(22)23-12-24-21)16-5-7-18(8-6-16)27-11-17-10-25(17)9-15-3-4-15/h5-8,12,15,17H,3-4,9-11H2,1-2H3,(H2,22,23,24)
InChIKeyGJEACJDUIMKCAI-UHFFFAOYSA-N
XLogP3.09
TPSA68.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine (CID 154881006) is 7-[4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1c(C)n(-c2ccc(OCC3CN3CC3CC3)cc2)c2ncnc(N)c12.
What is the InChIKey of 7-[4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is GJEACJDUIMKCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-13-14(2)26(21-19(13)20(22)23-12-24-21)16-5-7-18(8-6-16)27-11-17-10-25(17)9-15-3-4-15/h5-8,12,15,17H,3-4,9-11H2,1-2H3,(H2,22,23,24).
What are the key properties of 7-[4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
7-[4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 363.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 154881006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).