2-[(3R)-1-formylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

C29H31N7O3 — CID 121261946

IUPAC2-[(3R)-1-formylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@@H]1CCN(C=O)C1
InChIInChI=1S/C29H31N7O3/c30-16-22-15-21(1-6-27(22)39-26-8-10-34(17-26)20-37)29-31-9-7-28(33-29)32-23-2-4-24(5-3-23)35-11-13-36(14-12-35)25-18-38-19-25/h1-7,9,15,20,25-26H,8,10-14,17-19H2,(H,31,32,33)/t26-/m1/s1
InChIKeySSEHGHRUQMROBI-AREMUKBSSA-N
MW525.61 g/mol
LogP2.89
Rot. Bonds8

About 2-[(3R)-1-formylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

2-[(3R)-1-formylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121261946) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-[(3R)-1-formylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R)-1-formylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
PubChem CID121261946
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Name2-[(3R)-1-formylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@@H]1CCN(C=O)C1
InChIInChI=1S/C29H31N7O3/c30-16-22-15-21(1-6-27(22)39-26-8-10-34(17-26)20-37)29-31-9-7-28(33-29)32-23-2-4-24(5-3-23)35-11-13-36(14-12-35)25-18-38-19-25/h1-7,9,15,20,25-26H,8,10-14,17-19H2,(H,31,32,33)/t26-/m1/s1
InChIKeySSEHGHRUQMROBI-AREMUKBSSA-N
XLogP2.89
TPSA106.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-formylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R)-1-formylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 121261946) is 2-[(3R)-1-formylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R)-1-formylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R)-1-formylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@@H]1CCN(C=O)C1.
What is the InChIKey of 2-[(3R)-1-formylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The InChIKey is SSEHGHRUQMROBI-AREMUKBSSA-N. The full InChI is InChI=1S/C29H31N7O3/c30-16-22-15-21(1-6-27(22)39-26-8-10-34(17-26)20-37)29-31-9-7-28(33-29)32-23-2-4-24(5-3-23)35-11-13-36(14-12-35)25-18-38-19-25/h1-7,9,15,20,25-26H,8,10-14,17-19H2,(H,31,32,33)/t26-/m1/s1.
What are the key properties of 2-[(3R)-1-formylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
2-[(3R)-1-formylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 525.61 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-formylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121261946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).