[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide

C22H17N5 — CID 137321160

IUPAC[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide
SMILESN#CN[C@H]1CCc2ccc(-c3ncnc4[nH]cc(-c5ccccc5)c34)cc21
InChIInChI=1S/C22H17N5/c23-12-25-19-9-8-15-6-7-16(10-17(15)19)21-20-18(14-4-2-1-3-5-14)11-24-22(20)27-13-26-21/h1-7,10-11,13,19,25H,8-9H2,(H,24,26,27)/t19-/m0/s1
InChIKeyLOSIDNZHKAVMKF-IBGZPJMESA-N
MW351.41 g/mol
LogP4.35
Rot. Bonds3

About [(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide

[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide (PubChem CID 137321160) has the molecular formula C22H17N5 and a molecular weight of 351.41 g/mol. Its IUPAC name is [(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide.

Molecular Properties

Compound Name[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide
PubChem CID137321160
Molecular FormulaC22H17N5
Molecular Weight351.41 g/mol
Exact Mass351.15
IUPAC Name[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide
SMILESN#CN[C@H]1CCc2ccc(-c3ncnc4[nH]cc(-c5ccccc5)c34)cc21
InChIInChI=1S/C22H17N5/c23-12-25-19-9-8-15-6-7-16(10-17(15)19)21-20-18(14-4-2-1-3-5-14)11-24-22(20)27-13-26-21/h1-7,10-11,13,19,25H,8-9H2,(H,24,26,27)/t19-/m0/s1
InChIKeyLOSIDNZHKAVMKF-IBGZPJMESA-N
XLogP4.35
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide?
The IUPAC name of [(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide (CID 137321160) is [(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide.
What is the SMILES notation for [(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide?
The canonical SMILES for [(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide is N#CN[C@H]1CCc2ccc(-c3ncnc4[nH]cc(-c5ccccc5)c34)cc21.
What is the InChIKey of [(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide?
The InChIKey is LOSIDNZHKAVMKF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H17N5/c23-12-25-19-9-8-15-6-7-16(10-17(15)19)21-20-18(14-4-2-1-3-5-14)11-24-22(20)27-13-26-21/h1-7,10-11,13,19,25H,8-9H2,(H,24,26,27)/t19-/m0/s1.
What are the key properties of [(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide?
[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide has a molecular weight of 351.41 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide is sourced from PubChem (CID 137321160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).