1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-(propan-2-ylamino)but-2-en-1-one

C26H30N6O3 — CID 123380257

IUPAC1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-(propan-2-ylamino)but-2-en-1-one
SMILESCOc1cc(C#Cc2cn(C3CN(C(=O)C=CCNC(C)C)C3)c3ncnc(N)c23)cc(OC)c1
InChIInChI=1S/C26H30N6O3/c1-17(2)28-9-5-6-23(33)31-14-20(15-31)32-13-19(24-25(27)29-16-30-26(24)32)8-7-18-10-21(34-3)12-22(11-18)35-4/h5-6,10-13,16-17,20,28H,9,14-15H2,1-4H3,(H2,27,29,30)
InChIKeyBXDAOBOXMMBNTH-UHFFFAOYSA-N
MW474.57 g/mol
LogP2.37
Rot. Bonds7

About 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-(propan-2-ylamino)but-2-en-1-one

1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-(propan-2-ylamino)but-2-en-1-one (PubChem CID 123380257) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-(propan-2-ylamino)but-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-(propan-2-ylamino)but-2-en-1-one
PubChem CID123380257
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-(propan-2-ylamino)but-2-en-1-one
SMILESCOc1cc(C#Cc2cn(C3CN(C(=O)C=CCNC(C)C)C3)c3ncnc(N)c23)cc(OC)c1
InChIInChI=1S/C26H30N6O3/c1-17(2)28-9-5-6-23(33)31-14-20(15-31)32-13-19(24-25(27)29-16-30-26(24)32)8-7-18-10-21(34-3)12-22(11-18)35-4/h5-6,10-13,16-17,20,28H,9,14-15H2,1-4H3,(H2,27,29,30)
InChIKeyBXDAOBOXMMBNTH-UHFFFAOYSA-N
XLogP2.37
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-(propan-2-ylamino)but-2-en-1-one?
The IUPAC name of 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-(propan-2-ylamino)but-2-en-1-one (CID 123380257) is 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-(propan-2-ylamino)but-2-en-1-one.
What is the SMILES notation for 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-(propan-2-ylamino)but-2-en-1-one?
The canonical SMILES for 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-(propan-2-ylamino)but-2-en-1-one is COc1cc(C#Cc2cn(C3CN(C(=O)C=CCNC(C)C)C3)c3ncnc(N)c23)cc(OC)c1.
What is the InChIKey of 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-(propan-2-ylamino)but-2-en-1-one?
The InChIKey is BXDAOBOXMMBNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-17(2)28-9-5-6-23(33)31-14-20(15-31)32-13-19(24-25(27)29-16-30-26(24)32)8-7-18-10-21(34-3)12-22(11-18)35-4/h5-6,10-13,16-17,20,28H,9,14-15H2,1-4H3,(H2,27,29,30).
What are the key properties of 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-(propan-2-ylamino)but-2-en-1-one?
1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-(propan-2-ylamino)but-2-en-1-one has a molecular weight of 474.57 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-(propan-2-ylamino)but-2-en-1-one is sourced from PubChem (CID 123380257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).