1-[(1R,5S)-6-[2-[4-amino-5-(2-methoxy-4-pyridin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(dimethylamino)butan-1-one

C32H35N7O3 — CID 167079966

IUPAC1-[(1R,5S)-6-[2-[4-amino-5-(2-methoxy-4-pyridin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(dimethylamino)butan-1-one
SMILESCOc1cc(Oc2ccccn2)ccc1-c1c(C#CC2[C@H]3CN(C(=O)CCCN(C)C)C[C@@H]23)n(C)c2ncnc(N)c12
InChIInChI=1S/C32H35N7O3/c1-37(2)15-7-9-28(40)39-17-23-21(24(23)18-39)12-13-25-29(30-31(33)35-19-36-32(30)38(25)3)22-11-10-20(16-26(22)41-4)42-27-8-5-6-14-34-27/h5-6,8,10-11,14,16,19,21,23-24H,7,9,15,17-18H2,1-4H3,(H2,33,35,36)/t21?,23-,24+
InChIKeyPZTQGLVNDXVHOH-DIMPSALBSA-N
MW565.68 g/mol
LogP3.81
Rot. Bonds8

About 1-[(1R,5S)-6-[2-[4-amino-5-(2-methoxy-4-pyridin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(dimethylamino)butan-1-one

1-[(1R,5S)-6-[2-[4-amino-5-(2-methoxy-4-pyridin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(dimethylamino)butan-1-one (PubChem CID 167079966) has the molecular formula C32H35N7O3 and a molecular weight of 565.68 g/mol. Its IUPAC name is 1-[(1R,5S)-6-[2-[4-amino-5-(2-methoxy-4-pyridin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(dimethylamino)butan-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-6-[2-[4-amino-5-(2-methoxy-4-pyridin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(dimethylamino)butan-1-one
PubChem CID167079966
Molecular FormulaC32H35N7O3
Molecular Weight565.68 g/mol
Exact Mass565.28
IUPAC Name1-[(1R,5S)-6-[2-[4-amino-5-(2-methoxy-4-pyridin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(dimethylamino)butan-1-one
SMILESCOc1cc(Oc2ccccn2)ccc1-c1c(C#CC2[C@H]3CN(C(=O)CCCN(C)C)C[C@@H]23)n(C)c2ncnc(N)c12
InChIInChI=1S/C32H35N7O3/c1-37(2)15-7-9-28(40)39-17-23-21(24(23)18-39)12-13-25-29(30-31(33)35-19-36-32(30)38(25)3)22-11-10-20(16-26(22)41-4)42-27-8-5-6-14-34-27/h5-6,8,10-11,14,16,19,21,23-24H,7,9,15,17-18H2,1-4H3,(H2,33,35,36)/t21?,23-,24+
InChIKeyPZTQGLVNDXVHOH-DIMPSALBSA-N
XLogP3.81
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.68
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(1R,5S)-6-[2-[4-amino-5-(2-methoxy-4-pyridin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(dimethylamino)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-6-[2-[4-amino-5-(2-methoxy-4-pyridin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(dimethylamino)butan-1-one?
The IUPAC name of 1-[(1R,5S)-6-[2-[4-amino-5-(2-methoxy-4-pyridin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(dimethylamino)butan-1-one (CID 167079966) is 1-[(1R,5S)-6-[2-[4-amino-5-(2-methoxy-4-pyridin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(dimethylamino)butan-1-one.
What is the SMILES notation for 1-[(1R,5S)-6-[2-[4-amino-5-(2-methoxy-4-pyridin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(dimethylamino)butan-1-one?
The canonical SMILES for 1-[(1R,5S)-6-[2-[4-amino-5-(2-methoxy-4-pyridin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(dimethylamino)butan-1-one is COc1cc(Oc2ccccn2)ccc1-c1c(C#CC2[C@H]3CN(C(=O)CCCN(C)C)C[C@@H]23)n(C)c2ncnc(N)c12.
What is the InChIKey of 1-[(1R,5S)-6-[2-[4-amino-5-(2-methoxy-4-pyridin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(dimethylamino)butan-1-one?
The InChIKey is PZTQGLVNDXVHOH-DIMPSALBSA-N. The full InChI is InChI=1S/C32H35N7O3/c1-37(2)15-7-9-28(40)39-17-23-21(24(23)18-39)12-13-25-29(30-31(33)35-19-36-32(30)38(25)3)22-11-10-20(16-26(22)41-4)42-27-8-5-6-14-34-27/h5-6,8,10-11,14,16,19,21,23-24H,7,9,15,17-18H2,1-4H3,(H2,33,35,36)/t21?,23-,24+.
What are the key properties of 1-[(1R,5S)-6-[2-[4-amino-5-(2-methoxy-4-pyridin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(dimethylamino)butan-1-one?
1-[(1R,5S)-6-[2-[4-amino-5-(2-methoxy-4-pyridin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(dimethylamino)butan-1-one has a molecular weight of 565.68 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-6-[2-[4-amino-5-(2-methoxy-4-pyridin-2-yloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(dimethylamino)butan-1-one is sourced from PubChem (CID 167079966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).